(Home - PM7 - Accuracy - Manual)
Empirical | Chemical Name | Variable | Expt. | PM7 |
PM6 |
|
H2 | Hydrogen | H-H | 0.74 | 0.02 | 0.02 | a |
LiH | Lithium hydride | Li-H | 1.59 | -0.65 | -0.33 | a |
LiHe | Helium lithium cation | He-Li | 2.15 | 0.00 | 0.00 | b |
Li2 | Lithium, dimer | Li-Li | 2.67 | -0.83 | -1.36 | a |
BeH | Beryllium hydride, cation | Be-H | 1.31 | 0.01 | 0.02 | a |
BeH | Beryllium hydride | Be-H | 1.34 | -0.04 | -0.02 | a |
LiBeH | LiBeH | Li-Be | 2.43 | -0.26 | -0.61 | c |
BH | BH | B-H | 1.24 | -0.04 | -0.03 | d |
BH2 | BH2 | B-H | 1.18 | -0.04 | 0.00 | e |
H-B-H | 131.00 | 48.02 | -2.10 | |||
B2 | Boron dimer | B-B | 1.59 | -0.34 | 0.17 | d |
B2H4 | B2H4 (C2v) | B-B | 1.46 | -0.06 | 0.04 | f |
B-H(b) | 1.34 | 0.03 | -0.10 | |||
B-H(t) | 1.18 | 0.00 | 0.00 | |||
H(t)-B-B | 173.20 | 6.58 | -24.43 | |||
B2H6 | Diborane | B-B | 1.74 | -0.06 | -0.02 | g |
B-H(b) | 1.31 | 0.07 | 0.04 | |||
B-H(t) | 1.18 | 0.01 | 0.00 | |||
H(t)-B-H(t) | 121.50 | -24.42 | 0.14 | |||
B4H10 | B4H10 | B-B | 1.85 | 0.00 | -0.04 | g |
B-B | 1.72 | 0.00 | -0.02 | |||
B-H | 1.43 | 0.03 | 0.04 | |||
B5H9 | B5H9 | B-H | 1.18 | 0.02 | 0.00 | h |
B-B | 1.69 | 0.06 | 0.00 | |||
B-B-B | 131.03 | 1.27 | 0.64 | |||
B-H | 1.35 | 0.05 | 0.02 | |||
H-B-B | 48.18 | 1.61 | 1.13 | |||
B-H | 1.19 | 0.03 | 0.00 | |||
B5H11 | B5H11 | B1-B2 | 1.85 | -0.01 | -0.07 | i |
B1-B3 | 1.72 | 0.05 | 0.02 | |||
B2-B1-B3 | 57.41 | 1.43 | 2.43 | |||
B3-B1-B4 | 61.97 | -0.91 | 0.45 | |||
B6H10 | B6H10 | B1-B2 | 1.76 | 0.04 | -0.01 | j |
B2-B3 | 1.75 | 0.07 | -0.02 | |||
B-B-B | 61.06 | 0.50 | 1.04 | |||
B-B | 1.81 | 0.02 | 0.01 | |||
B-B-B | 58.66 | 0.24 | 0.32 | |||
B10H14 | B10H14 | B3-B1 | 1.79 | 0.07 | -0.02 | k |
B2-B1 | 1.78 | 0.00 | -0.04 | |||
B5-B2 | 1.74 | 0.03 | 0.01 | |||
B6-B2 | 1.72 | 0.04 | -0.01 | |||
B8-B7 | 1.97 | -0.07 | -0.19 | |||
CH2 | Methylene, singlet | C-H | 1.11 | -0.04 | -0.04 | a |
H-C-H | 102.40 | 9.13 | 8.96 | |||
CH2 | Methylene, triplet | C-H | 1.03 | -0.01 | -0.01 | a |
H-C-H | 136.00 | 39.51 | 41.19 | |||
CH4 | Methane | C-H | 1.09 | -0.01 | -0.01 | l |
LiCH3 | Methyl lithium | Li-C | 2.00 | -0.03 | 0.00 | c |
C2 | Carbon, dimer | C-C | 1.24 | -0.07 | -0.09 | a |
C2H2 | Acetylene | C-C | 1.20 | 0.01 | 0.00 | l |
C-H | 1.06 | -0.03 | -0.03 | |||
C2H4 | Ethylene | C-C | 1.33 | 0.00 | 0.00 | l |
C-H | 1.08 | 0.00 | 0.00 | |||
H-C-C | 123.51 | 0.11 | -0.02 | |||
C2H6 | Ethane | C-C | 1.54 | -0.01 | -0.02 | l |
C-H | 1.09 | 0.01 | 0.01 | |||
H-C-C | 110.90 | 0.49 | 0.59 | |||
LiC2H | Lithium acetylide | Li-C | 1.89 | 0.01 | 0.07 | c |
LiC2H5 | Ethyl lithium | Li-C | 2.02 | -0.05 | -0.02 | c |
BeC2H6 | Dimethylberyllium | Be-C | 1.75 | -0.15 | -0.04 | m |
B4C2H6 | C2B4H6 | C-C | 1.54 | -0.04 | 0.03 | n |
C-B3 | 1.63 | 0.11 | 0.03 | |||
C-B4 | 1.60 | 0.09 | 0.08 | |||
B3-B4 | 1.72 | 0.00 | 0.02 | |||
B4-B6 | 1.75 | 0.04 | -0.05 | |||
C3H4 | Allene | C-C | 1.31 | -0.01 | -0.01 | o |
C-H | 1.09 | 0.00 | 0.00 | |||
H-C-C | 120.90 | 2.70 | 2.42 | |||
C3H4 | Cyclopropene | C2-C3 | 1.51 | -0.01 | 0.00 | p |
C1-C2 | 1.30 | 0.02 | 0.02 | |||
C1-H | 1.07 | -0.03 | -0.03 | |||
H-C1-C2 | 149.90 | 3.67 | 3.51 | |||
C3H4 | Propyne | C2-C1 | 1.21 | 0.00 | 0.00 | q |
C1-H | 1.06 | -0.03 | -0.03 | |||
C2-C3 | 1.46 | -0.03 | -0.03 | |||
C3-H | 1.10 | 0.00 | 0.00 | |||
H-C-C | 111.00 | 0.92 | 0.58 | |||
C3H6 | Cyclopropane | C-C | 1.51 | 0.00 | 0.01 | r |
C-H | 1.09 | 0.00 | 0.00 | |||
C3H6 | Propene | C=C | 1.34 | 0.00 | -0.01 | s |
C-C | 1.50 | -0.01 | -0.01 | |||
C-C-C | 124.30 | -0.73 | -0.05 | |||
C3-H | 1.08 | 0.01 | 0.01 | |||
H-C3-C2 | 111.20 | 1.71 | 1.67 | |||
C2-H | 1.09 | 0.00 | 0.00 | |||
H-C2-C1 | 119.00 | 2.72 | 2.38 | |||
H-C1 | 1.08 | 0.00 | 0.00 | |||
H-C1-C2 | 123.19 | 0.24 | 0.00 | |||
C3H8 | Propane | C-C | 1.53 | 0.00 | 0.00 | s |
C-C-C | 112.40 | -1.19 | -0.19 | |||
C2-H | 1.11 | -0.01 | -0.01 | |||
H-C2-C1 | 109.45 | 0.45 | 0.18 | |||
C1-H | 1.10 | 0.00 | 0.00 | |||
H-C1-C2 | 111.80 | -0.51 | -0.47 | |||
LiC3H7 | Isopropyl lithium | Li-C | 2.04 | -0.06 | -0.03 | c |
BC3H9 | Trimethyborane | B-C | 1.58 | 0.01 | 0.00 | t |
C4H2 | Diacetylene | C1-C2 | 1.21 | 0.01 | 0.00 | u |
C2-C3 | 1.38 | -0.01 | -0.01 | |||
C-H | 1.05 | -0.02 | -0.01 | |||
C4H4 | CH2=C=C=CH2 | C-H | 1.08 | 0.00 | 0.00 | v |
C1-C2 | 1.32 | -0.01 | -0.01 | |||
C2-C3 | 1.28 | -0.01 | -0.01 | |||
C4H4 | Vinylacetylene | C3-C4 | 1.34 | 0.00 | -0.01 | w |
C2-C3 | 1.43 | -0.02 | -0.01 | |||
C2-C3-C4 | 123.10 | -0.41 | -0.04 | |||
C1-C2 | 1.21 | 0.00 | 0.00 | |||
C4H6 | Bicyclobutane | C1-C2 | 1.50 | 0.02 | 0.02 | x |
C1-C3 | 1.50 | -0.01 | 0.01 | |||
C2-C3-C1-C4 | 121.70 | -1.26 | -1.24 | |||
C1-H | 1.07 | -0.01 | -0.01 | |||
C2-H | 1.09 | -0.01 | 0.00 | |||
C4H6 | 2-Butyne | C2-C3 | 1.21 | 0.00 | -0.01 | w |
C1-C2 | 1.47 | -0.04 | -0.03 | |||
C-H | 1.11 | -0.01 | -0.01 | |||
H-C-C | 110.70 | 1.04 | 0.49 | |||
C4H6 | 1,3-Butadiene | C1C2 | 1.34 | -0.01 | -0.01 | y |
C2C3 | 1.47 | -0.01 | 0.00 | |||
CCC | 122.90 | -0.17 | 0.05 | |||
C4H8 | 1-Butene | C2-C3 | 1.35 | -0.01 | -0.01 | z |
C1-C2 | 1.51 | -0.01 | -0.01 | |||
C-C-C | 123.80 | -1.04 | -0.48 | |||
C4H8 | Cyclobutane | C-C | 1.55 | 0.00 | 0.00 | aa |
C1-C2-C4-C3 | 153.00 | 26.51 | 25.60 | |||
C-H | 1.10 | -0.01 | -0.01 | |||
C4H8 | Isobutene | C1-C2 | 1.33 | 0.01 | 0.01 | bb |
C2-C3 | 1.51 | -0.01 | -0.01 | |||
C1-C2-C3 | 122.40 | 0.06 | 0.11 | |||
C4H8 | trans-2-Butene | C=C | 1.35 | -0.01 | -0.01 | z |
C-C | 1.51 | -0.02 | -0.02 | |||
C-C=C | 123.80 | -0.66 | -0.27 | |||
C4H10 | n-Butane | C1-C2 | 1.53 | 0.00 | -0.01 | q |
C2-C3 | 1.53 | 0.00 | 0.00 | |||
C-C-C | 112.80 | -1.83 | -0.86 | |||
C4H10 | Isobutane | C-C | 1.52 | 0.01 | 0.01 | cc |
LiC4H9 | t-butyl lithium | Li-C | 2.04 | -0.07 | -0.03 | c |
LiC4H9 | n-Butyl lithium | Li-C | 2.07 | -0.09 | -0.06 | m |
C5H6 | Cyclopentadiene | C1-C2 | 1.34 | 0.01 | 0.01 | bb |
C2-C3 | 1.47 | 0.00 | 0.01 | |||
C1-C5 | 1.51 | 0.00 | 0.01 | |||
C5H8 | Spiropentane | C2-C3 | 1.52 | -0.03 | -0.03 | dd |
C5H12 | Neopentane | C-C | 1.54 | 0.00 | 0.00 | ee |
C-H | 1.09 | 0.00 | 0.00 | |||
H-C-C | 111.10 | 0.21 | 0.32 | |||
LiC5H5 | Lithium cyclopentadienide | Li-C | 2.11 | 0.26 | 0.33 | ee |
C6H6 | Benzene | C-C | 1.40 | -0.01 | 0.00 | ff |
C-H | 1.08 | 0.00 | 0.00 | |||
C6H6 | Fulvene | C3-C4 | 1.48 | 0.00 | 0.01 | gg |
C2-C3 | 1.35 | 0.00 | 0.00 | |||
C1-C2 | 1.47 | 0.01 | 0.02 | |||
C1-C6 | 1.35 | -0.02 | -0.02 | |||
C6H10 | Cyclohexene | C1-C2 | 1.33 | 0.00 | 0.00 | hh |
C2-C3 | 1.50 | -0.01 | 0.00 | |||
C3-C4 | 1.51 | 0.02 | 0.02 | |||
C4-C5 | 1.55 | -0.02 | -0.02 | |||
C5-C4-C2-C1 | 21.80 | 7.03 | 5.19 | |||
C6H12 | Cyclohexane | C-C | 1.54 | 0.00 | 0.00 | ii |
C-C-C | 111.40 | -0.75 | -0.02 | |||
C-C-C-C | 54.90 | 2.08 | 0.06 | |||
Li4C8H20 | Li(I)4(Et)4 (ETHYLI) | Li-Li | 2.42 | -0.08 | -0.29 | jj |
Li-C | 2.19 | 0.12 | 0.07 | |||
C-Li-Li | 58.20 | 1.38 | 3.59 | |||
C10H8 | Naphthalene | C1-C2 | 1.36 | 0.01 | 0.01 | kk |
C2-C3 | 1.42 | 0.00 | 0.01 | |||
C1-C9 | 1.42 | 0.00 | 0.01 | |||
C9-C10 | 1.42 | -0.01 | 0.00 | |||
C12H10 | Biphenyl, for torsion (Torsion a | C-C-C-C | 45.00 | 14.12 | 12.99 | ee |
C13H12 | o-Methyl bipheny (Torsion angle) | C-C-C-C | 58.00 | 15.81 | 15.81 | ee |
C14H14 | o,o'-Dimethyl biphenyl, for tors | C-C-C-C | 72.00 | 21.47 | 7.77 | ee |
NH3 | Ammonia | N-H | 1.01 | -0.02 | -0.01 | a |
H-N-H | 106.67 | 3.41 | 0.93 | |||
LiNH2 | LiNH2 | Li-N | 1.75 | 0.04 | -0.03 | c |
BNH4 | BH2-NH2 | B-N | 1.40 | -0.04 | -0.01 | g |
B-H | 1.18 | 0.00 | 0.01 | |||
H-B-N | 120.70 | 6.70 | -1.16 | |||
N-H | 1.00 | 0.00 | -0.01 | |||
H-N-B | 117.90 | 6.64 | 5.10 | |||
BNH6 | BH3-NH3 | B-N | 1.67 | -0.07 | -0.09 | g |
B-H | 1.21 | -0.02 | -0.01 | |||
H-B-N | 104.53 | 12.46 | 4.35 | |||
N-H | 1.01 | 0.00 | 0.00 | |||
H-N-B | 109.85 | 0.98 | 0.05 | |||
CN | Cyanide | C-N | 1.18 | -0.04 | -0.04 | a |
CNH | Hydrogen cyanide | C-N | 1.15 | 0.00 | 0.00 | ll |
C-H | 1.06 | -0.02 | -0.01 | |||
CNH5 | Methylamine | C-N | 1.47 | 0.00 | 0.01 | mm |
N-H | 1.01 | 0.00 | 0.01 | |||
H-N-C | 112.00 | -0.63 | -1.85 | |||
H-N-H | 105.90 | 2.53 | 0.63 | |||
LiCN | Lithium isocyanide | Li-N | 1.77 | -0.03 | -0.04 | c |
C2NH3 | Acetonitrile | C-C | 1.46 | -0.02 | -0.02 | nn |
C-H | 1.10 | 0.00 | 0.00 | |||
H-C-C | 109.50 | 2.42 | 2.07 | |||
C-N | 1.16 | 0.00 | 0.00 | |||
C2NH3 | Methyl isocyanide | C-N | 1.42 | -0.01 | 0.02 | nn |
C-H | 1.10 | 0.01 | 0.01 | |||
H-C-N | 109.10 | 1.82 | 1.67 | |||
C-N | 1.17 | 0.01 | 0.00 | |||
C2NH5 | Ethyleneimine (Azirane) | C-C | 1.48 | 0.03 | 0.03 | oo |
C-N | 1.48 | 0.00 | 0.02 | |||
C2NH7 | Dimethylamine | C-N | 1.46 | 0.02 | 0.03 | pp |
N-H | 1.02 | 0.00 | 0.01 | |||
H-N-C | 108.90 | 1.12 | -0.03 | |||
C-N-C | 112.20 | -0.88 | -0.56 | |||
C3NH | CH.C.CN | N-C3 | 1.16 | 0.00 | 0.00 | nn |
C3-C2 | 1.38 | 0.00 | 0.00 | |||
C2-C1 | 1.21 | 0.01 | 0.00 | |||
C-H | 1.06 | -0.02 | -0.02 | |||
C3NH3 | Acrylonitrile | C1-C2 | 1.34 | 0.00 | -0.01 | nn |
C2-C3 | 1.43 | 0.00 | 0.01 | |||
C-C-C | 122.60 | -0.39 | -0.08 | |||
C-N | 1.16 | -0.01 | -0.01 | |||
C3NH9 | Trimethylamine | C-N | 1.45 | 0.03 | 0.04 | |
C-N-C | 110.90 | -0.34 | -0.54 | |||
C4NH5 | Pyrrole | C-N | 1.37 | 0.02 | 0.03 | y |
C-N-C | 107.70 | 1.07 | 1.12 | |||
C3-C2 | 1.38 | 0.01 | 0.01 | |||
C-C-C | 109.80 | -1.66 | -1.98 | |||
C4-C3 | 1.42 | -0.02 | -0.02 | |||
C5NH5 | Pyridine | N-C1 | 1.34 | 0.01 | 0.02 | rr |
C1-C2 | 1.39 | 0.01 | 0.01 | |||
N-C-C | 123.80 | -1.13 | -1.01 | |||
C2-C3 | 1.39 | 0.00 | 0.01 | |||
C1-C2-C3 | 118.50 | -0.07 | 0.02 | |||
N2 | Nitrogen | N-N | 1.09 | 0.02 | 0.02 | ss |
B2N2H12 | BH3-NH3, dimer | H-H | 1.88 | 0.20 | -0.32 | m |
C2N2 | Cyanogen | C-N | 1.15 | 0.00 | 0.00 | l |
C-C | 1.39 | 0.00 | 0.01 | |||
C2N2H6 | Dimethyldiazene | N-N | 1.25 | -0.01 | -0.01 | l |
C-N | 1.47 | -0.01 | 0.01 | |||
C-N-N | 111.90 | 3.58 | 3.83 | |||
LiC12N2H23 | Li(I)(Cp)N2 (SIJNII) | Li-N | 2.13 | 0.13 | 0.04 | jj |
N-Li-N | 85.25 | -2.85 | 0.01 | |||
Li-C | 2.28 | 0.16 | 0.24 | |||
LiC14N2H25 | Li(I)N2C5 (FAGCAR) | Li-C | 2.52 | 0.06 | 0.26 | jj |
Li-C | 2.40 | 0.05 | 0.13 | |||
C-Li-C | 74.96 | 0.80 | -3.66 | |||
Li-N | 2.15 | 0.11 | 0.00 | |||
N3 | Azide | N-N | 1.18 | 0.00 | 0.00 | a |
B3N3H6 | Borazole | B-N | 1.44 | 0.00 | 0.00 | tt |
N-B-N | 121.10 | -2.32 | -0.82 | |||
B-N-B | 118.90 | 2.32 | 0.81 | |||
B-H | 1.26 | -0.06 | -0.06 | |||
N-H | 1.00 | 0.00 | 0.00 | |||
C3N3H3 | s-Triazine | CN | 1.34 | 0.02 | 0.03 | uu |
NCN | 126.80 | -3.65 | -2.80 | |||
LiC15N3H28 | Li(I)N3C (DANKUY) | Li-C | 2.14 | -0.08 | -0.02 | jj |
Li-N | 2.13 | 0.25 | 0.15 | |||
N-Li-C | 113.92 | 26.67 | 17.82 | |||
LiC12N4H32 | Li(I)N4(+) (PIKWAH) | Li-N | 2.13 | 0.13 | 0.08 | jj |
N-Li-N | 87.76 | -2.83 | -2.16 | |||
Be3C12N6H36 | Be(II)3N6 (DMABET10) | Be-Be | 2.30 | 0.14 | 0.15 | jj |
Be-N | 1.57 | -0.01 | -0.01 | |||
Be-N | 50.53 | -3.79 | -3.40 | |||
H2O | Water | O-H | 0.96 | 0.00 | -0.01 | l |
H-O-H | 104.50 | 0.12 | 3.14 | |||
LiO | Lithium oxide (LiO) | Li-O | 1.69 | -0.13 | -0.13 | vv |
LiHO | Lithium hydroxide | Li-O | 1.58 | -0.03 | 0.05 | a |
O-H | 0.97 | -0.09 | -0.12 | |||
O-H | 180.00 | 0.00 | 0.00 | |||
Li2O | Lithium oxide (Li2O) | Li-O | 1.59 | -0.17 | -0.08 | ww |
BeO | Beryllium oxide | Be-O | 1.33 | -0.03 | -0.02 | a |
BO | BO | B-O | 1.20 | -0.03 | -0.02 | d |
CO | Carbon monoxide | C-O | 1.13 | 0.01 | 0.01 | ss |
CH2O | Formaldehyde | C-O | 1.21 | 0.00 | 0.00 | xx |
C-H | 1.12 | -0.02 | -0.02 | |||
H-C-O | 121.75 | -0.56 | 0.27 | |||
CH4O | Methanol | C-O | 1.43 | -0.01 | 0.01 | yy |
C-H | 1.09 | 0.00 | 0.00 | |||
H-C-O | 108.50 | 1.88 | 1.77 | |||
O-H | 0.94 | 0.03 | 0.03 | |||
C-O-H | 107.00 | 3.25 | 2.87 | |||
LiCH3O | Lithium methoxide | Li-O | 1.60 | -0.06 | 0.03 | c |
BCH3O | BH3CO | C-B | 1.53 | -0.04 | -0.03 | g |
B-H | 1.22 | -0.02 | -0.02 | |||
C-B-H | 103.80 | 14.72 | 4.14 | |||
C-O | 1.14 | 0.00 | 0.01 | |||
C2H2O | Ketene | C-O | 1.16 | 0.00 | 0.00 | zz |
C-C | 1.31 | -0.01 | -0.01 | |||
C-H | 1.08 | -0.01 | 0.00 | |||
H-C-C | 118.70 | 5.55 | 5.41 | |||
C2H4O | Acetaldehyde | C1-C2 | 1.50 | 0.00 | 0.00 | aaa |
C2-O | 1.21 | 0.00 | 0.00 | |||
O-C2-C1 | 123.90 | -1.66 | -1.32 | |||
C2-H | 1.11 | -0.02 | -0.01 | |||
C1-C2-H | 117.50 | -0.57 | -1.86 | |||
C2H6O | Dimethyl ether | C-O | 1.41 | 0.01 | 0.03 | bbb |
C-O-C | 111.30 | 1.57 | 2.15 | |||
C3H4O | Acrolein | C3-C2 | 1.33 | 0.00 | 0.00 | ccc |
C2-C1 | 1.48 | 0.00 | 0.01 | |||
C-C-C | 121.00 | 0.19 | 0.61 | |||
C-O | 1.21 | 0.00 | 0.01 | |||
O-C-C | 124.00 | -1.69 | -0.51 | |||
C3H6O | Acetone | C=O | 1.22 | -0.02 | -0.01 | ddd |
C-C | 1.51 | -0.01 | 0.00 | |||
C-C=O | 121.40 | 0.04 | 0.38 | |||
C4H4O | Furan | C2-O1 | 1.36 | 0.02 | 0.04 | eee |
C2-O1-C5 | 106.60 | -0.02 | -0.71 | |||
C3-C2 | 1.36 | 0.01 | 0.01 | |||
C3-C2-O1 | 110.70 | -0.25 | -0.33 | |||
C5O | C-C-C-C-C-O | C1-O | 1.16 | 0.00 | 0.00 | fff |
C1-C2 | 1.28 | 0.00 | 0.00 | |||
C2-C3 | 1.26 | 0.01 | 0.01 | |||
C3-C4 | 1.29 | -0.01 | -0.01 | |||
C4-C5 | 1.27 | 0.01 | 0.00 | |||
NO | Nitrogen oxide | N-O | 1.15 | -0.02 | -0.02 | a |
LiNO | Lithium oxynitride | Li-O | 1.63 | 0.91 | 0.88 | a |
O-N | 1.30 | -0.11 | -0.10 | |||
Li-O-N | 100.00 | -59.43 | -59.66 | |||
CNHO | Hydrogen isocyanate | N-H | 0.99 | 0.00 | 0.01 | a |
C-N | 1.21 | 0.01 | 0.02 | |||
C-N-H | 128.10 | 9.75 | 6.86 | |||
C-O | 1.17 | 0.00 | 0.00 | |||
O-C-N | 180.00 | -13.08 | -13.45 | |||
CNH3O | Formamide | C-N | 1.38 | 0.01 | 0.02 | ggg |
N-H | 1.00 | -0.01 | 0.00 | |||
C-H | 1.10 | -0.01 | 0.00 | |||
C-O | 1.19 | 0.02 | 0.02 | |||
O-C-N | 123.80 | -4.16 | -3.93 | |||
N2O | Nitrous oxide | N-N | 1.13 | 0.00 | 0.00 | a |
N-O | 1.18 | 0.00 | 0.00 | |||
C13N2H12O | CEB (Torsion angle) | C-C-C-C | 54.51 | -8.05 | -1.71 | ee |
C14N2H14O | 1D88_B3P (Torsion angle) | C-C-C-C | 39.08 | 5.64 | 2.27 | ee |
C22N4H26O | 2ME_B3P (Torsion angle) | C-C-C-C | 48.36 | 0.55 | -2.27 | ee |
O2 | Oxygen, triplet state | O-O | 1.22 | -0.08 | -0.11 | ss |
H2O2 | Hydrogen peroxide | O-O | 1.48 | -0.05 | -0.05 | hhh |
O-H | 0.95 | 0.04 | 0.05 | |||
H-O-O | 94.80 | 2.93 | 3.18 | |||
H-O-O-H | 119.80 | 54.49 | 53.34 | |||
LiH3O2 | LiOH.H2O | Li-O(H) | 1.65 | -0.08 | 0.00 | m |
Li-O(H2) | 2.00 | 0.51 | 0.38 | |||
LiH4O2 | Li(+)(H2O)2 | Li-O | 1.94 | 0.19 | 0.17 | m |
BO2 | BO2. | B-O | 1.26 | 0.00 | 0.00 | d |
B2O2 | O-B-B-O | B-O | 1.20 | -0.01 | -0.01 | a |
B-B | 1.70 | -0.17 | -0.10 | |||
CO2 | Carbon dioxide | C-O | 1.16 | 0.01 | 0.01 | l |
CH2O2 | Formic acid | C=O | 1.20 | 0.00 | 0.00 | iii |
C-O | 1.34 | 0.01 | 0.03 | |||
O-C-O | 124.90 | -3.33 | -4.18 | |||
O-H | 0.97 | 0.02 | 0.02 | |||
H-O-C | 106.30 | 8.67 | 7.65 | |||
C-H | 1.10 | -0.01 | -0.01 | |||
H-C-O | 124.10 | 5.68 | 6.93 | |||
C2H2O2 | trans Glyoxal | C-O | 1.21 | 0.00 | 0.00 | ccc |
C-C | 1.52 | 0.00 | 0.03 | |||
C-C-O | 121.20 | -1.96 | -1.40 | |||
C2H4O2 | Methyl formate | C=O | 1.20 | 0.00 | 0.01 | jjj |
C-O | 1.33 | 0.02 | 0.04 | |||
O-C=O | 125.90 | -2.59 | -3.13 | |||
O-CH3 | 1.44 | -0.01 | 0.01 | |||
C-O-C | 114.80 | 1.92 | 2.86 | |||
C3O2 | Carbon suboxide | C-O | 1.16 | 0.00 | 0.00 | kkk |
C-C | 1.29 | -0.01 | -0.01 | |||
C6H4O2 | p-Benzoquinone | C1-C2 | 1.48 | 0.01 | 0.02 | lll |
C2-C3 | 1.32 | 0.01 | 0.01 | |||
C-C-C | 121.10 | 0.30 | 0.75 | |||
C-O | 1.22 | -0.01 | -0.01 | |||
NO2 | Nitrogen dioxide | N-O | 1.20 | -0.02 | -0.03 | a |
O-N-O | 136.03 | 3.69 | 6.65 | |||
NHO2 | Nitrous acid (cis) | N-O | 1.46 | -0.12 | -0.12 | a |
N=O | 1.20 | -0.02 | -0.02 | |||
O-N-O | 114.00 | 4.09 | 4.78 | |||
O-H | 0.98 | 0.02 | 0.04 | |||
H-O-N | 103.00 | 12.34 | 13.16 | |||
NHO2 | Nitrous acid (trans) | N-O | 1.46 | -0.08 | -0.07 | a |
N=O | 1.20 | -0.03 | -0.03 | |||
O-N-O | 118.00 | -5.62 | -4.89 | |||
O-H | 0.98 | 0.02 | 0.03 | |||
H-O-N | 105.00 | 0.85 | 1.33 | |||
C7NH7O2 | Salicylaldoxime | N(14)-H(17) | 1.83 | -0.13 | 0.21 | mmm |
O(10)-N(14) | 2.63 | -0.14 | 0.20 | |||
N2H2O2 | NH2-NO2 | N-N | 1.43 | -0.06 | -0.05 | nnn |
N-O | 1.21 | 0.01 | 0.01 | |||
N-H | 1.00 | 0.00 | 0.01 | |||
O-N-O | 130.10 | -1.91 | -1.13 | |||
BeC22N2H16O2 | Be(II)N2O2 (XEFSEG) | Be-O | 1.56 | 0.03 | 0.03 | jj |
Be-N | 1.75 | -0.03 | 0.00 | |||
N-Be-O | 105.18 | 5.64 | 1.32 | |||
O3 | Ozone | O-O | 1.20 | -0.02 | -0.03 | l |
O-O-O | 114.86 | 12.52 | 14.31 | |||
LiH5O3 | LiOH.2H2O | Li-O(H2) | 2.03 | 0.43 | 0.19 | m |
Li-O(H) | 1.81 | -0.09 | 0.01 | |||
LiH6O3 | Li(+)(H2O)3 | Li-O | 1.98 | 0.23 | 0.19 | m |
BH3O3 | Boric acid, B(OH)3 | B-O | 1.39 | 0.02 | -0.01 | m |
O-H | 0.98 | -0.01 | -0.02 | |||
B-O-H | 109.99 | 5.47 | 7.57 | |||
B2O3 | Diboron trioxide | B-O | 1.33 | -0.01 | -0.01 | g |
B=O | 1.20 | -0.01 | 0.00 | |||
O=B-O | 173.40 | 6.53 | 3.03 | |||
B-O-B | 134.20 | 44.07 | 8.30 | |||
B2H2O3 | B2O3H2 | B-O(a) | 1.38 | 0.03 | 0.01 | d |
B-O(a)-B | 104.00 | -0.64 | 1.92 | |||
B-O(b) | 1.36 | 0.06 | 0.05 | |||
O(a)-B-O(b) | 113.00 | -0.42 | -2.14 | |||
B-H | 1.18 | -0.01 | -0.01 | |||
H-B-O(a) | 126.30 | -0.33 | 0.87 | |||
B3H3O3 | B3O3H3 | B-O | 1.38 | 0.02 | 0.00 | ooo |
B-H | 1.19 | -0.01 | -0.02 | |||
BC3H9O3 | Trimethoxyborane | B-O | 1.38 | 0.03 | 0.01 | ppp |
NHO3 | Nitric acid | N=O | 1.21 | 0.00 | 0.00 | a |
O=N=O | 130.00 | 1.62 | 3.25 | |||
N-O | 1.41 | 0.00 | 0.01 | |||
O-H | 0.96 | 0.04 | 0.05 | |||
N-O-H | 102.00 | 6.92 | 7.74 | |||
N2O3 | Dinitrogen trioxide | N-N | 2.08 | -0.57 | -0.53 | a |
N-O | 1.12 | 0.04 | 0.04 | |||
N-NO- | 110.00 | 5.32 | 5.83 | |||
N-O' | 1.18 | 0.04 | 0.04 | |||
O'-N-O' | 134.00 | -5.61 | -3.96 | |||
C10N2H16O3 | Pro-pro | Phi | -60.59 | -10.48 | -13.82 | m |
Psi | 162.73 | 3.76 | -4.98 | |||
C10N2H20O3 | Val-val | Phi | -126.54 | 7.13 | 23.50 | m |
Psi | 122.98 | 22.55 | 23.58 | |||
C12N2H24O3 | Ile-ile | Phi | -150.20 | 7.98 | 59.35 | m |
Psi | 124.21 | 17.93 | 20.29 | |||
C21N2H20O3 | Naphthoquinone dye (Torsion angl | C-C-C-C | 43.12 | -1.05 | -1.37 | ee |
LiH8O4 | Li(+)(H2O)4 | Li-O | 2.02 | 0.26 | 0.19 | m |
LiH8O4 | Li(I)(H2O)4(+) (BADTUV10) | Li-O | 1.91 | 0.39 | 0.32 | jj |
O-Li-O | 108.75 | 1.22 | 1.02 | |||
BH4O4 | B(OH)4, anion | B-O | 1.51 | 0.00 | -0.03 | m |
O-H | 0.97 | -0.03 | -0.04 | |||
B-O-H | 103.66 | 4.17 | 6.16 | |||
BC2H6O4 | (C2H4)BO4H2, anion | B-O | 1.54 | -0.02 | -0.04 | m |
B-O | 1.51 | 0.01 | -0.01 | |||
B-O | 1.47 | 0.02 | -0.02 | |||
B-O | 1.50 | 0.00 | -0.03 | |||
O-C | 1.41 | -0.02 | -0.01 | |||
C-O-B | 107.61 | -0.43 | 0.62 | |||
BeC10H14O4 | Be(II)O4 (ACACBE02) | Be-O | 1.62 | 0.00 | 0.01 | jj |
O-Be-O | 107.52 | 9.12 | 0.54 | |||
BeC12H8O4 | Be(II)O4(2-) (YAMBOD) | Be-O | 1.64 | 0.01 | 0.03 | jj |
O-Be-O | 99.81 | 3.39 | -0.73 | |||
Li2C16H26O4 | Li(I)2(Cp)2O4 (DANPOX) | Li-Li | 4.35 | -0.12 | 0.12 | jj |
Li-C | 2.28 | -0.03 | 0.08 | |||
C-Li-Li | 18.72 | 0.76 | -0.19 | |||
Li-O | 2.02 | 0.20 | 0.21 | |||
N2O4 | Dinitrogen tetroxide | N-N | 1.75 | -0.19 | -0.12 | a |
N-O | 1.18 | 0.02 | 0.02 | |||
O-N-N | 113.15 | 0.87 | 0.18 | |||
LiCH5O5 | LiHCO3.2H2O | Li-C | 2.78 | 0.00 | 0.00 | m |
LiNH4O5 | LiNO3.2H2O | Li-O | 2.06 | 0.01 | 0.08 | m |
O-N | 1.31 | -0.04 | -0.03 | |||
N-O-Li | 88.66 | 2.66 | 5.80 | |||
LiH12O6 | Li(+)(H2O)6 | Li-O | 2.25 | 0.00 | 0.00 | m |
BC6H9O6 | Tri-acetyl borate | B-O | 1.39 | 0.02 | 0.00 | m |
C-O | 1.40 | -0.05 | -0.02 | |||
B-O-C | 128.17 | -2.83 | 0.30 | |||
LiC12H30O6 | Li(I)O6(+) (COLGEP) | Li-O | 2.09 | 0.16 | 0.20 | jj |
Li-O | 2.19 | 0.06 | 0.10 | |||
O-Li-O | 76.42 | -0.83 | -1.58 | |||
LiC12H30O6 | Li(I)O6(+) (LOLNOP01) | Li-O | 2.17 | 0.09 | 0.10 | jj |
LiC6NH10O6 | Li(I)O4 (FECWIT) | Li-O | 1.92 | 0.05 | 0.14 | jj |
Li-O | 1.97 | 0.37 | 0.30 | |||
O-Li-O | 113.84 | -9.16 | -13.02 | |||
CN3HO6 | Trinitromethane | C-N | 1.50 | 0.02 | 0.05 | qqq |
N-C-N | 110.70 | -1.95 | -3.35 | |||
N=O | 1.22 | -0.01 | -0.02 | |||
BeC6H4O8 | Be(II)O4(2-) (MALBEK) | Be-O | 1.62 | 0.00 | 0.01 | jj |
O-Be-O | 109.26 | 0.46 | -2.65 | |||
BeC10N2H12O8 | Beryllium (EDTA) | Be-N | 2.23 | -0.03 | 0.33 | m |
Be-O | 1.79 | -0.12 | -0.15 | |||
C5N4H8O12 | Pentaerythritol tetranitrate | C-C | 1.54 | 0.00 | 0.01 | rrr |
C-O | 1.43 | -0.01 | 0.02 | |||
C-C-O | 107.50 | -1.17 | -0.30 | |||
C-H | 1.03 | 0.08 | 0.08 | |||
O-N | 1.40 | 0.02 | 0.04 | |||
N-O-C | 115.90 | 0.97 | 1.65 | |||
N-O | 1.22 | -0.02 | -0.03 | |||
N-O | 1.21 | 0.00 | -0.01 | |||
O-N-O | 128.80 | -11.04 | -12.50 | |||
HF | Hydrogen fluoride | H-F | 0.92 | -0.02 | 0.05 | sss |
FHe | Helium fluoride anion | He-F | 2.89 | -0.09 | -0.08 | b |
LiF | Lithium fluoride | Li-F | 1.56 | -0.16 | -0.20 | a |
BeF | Beryllium fluoride | Be-F | 1.36 | -0.02 | 0.03 | a |
BF | BF | B-F | 1.26 | 0.03 | 0.02 | d |
BH2F | BH2F | B-H | 1.21 | -0.02 | -0.02 | m |
H-B-H | 125.57 | -10.28 | 1.93 | |||
B-F | 1.34 | -0.02 | -0.01 | |||
CF | Fluoromethylidyne | C-F | 1.27 | 0.00 | -0.01 | a |
CHF | Fluoromethylene | C-H | 1.12 | 0.00 | -0.01 | a |
C-F | 1.31 | -0.02 | -0.03 | |||
F-C-H | 101.60 | 7.28 | 6.41 | |||
CH3F | Fluoromethane | C-H | 1.10 | 0.01 | 0.00 | ttt |
C-F | 1.38 | -0.02 | -0.01 | |||
F-C-H | 108.50 | 0.98 | 1.20 | |||
C2HF | Fluoroacetylene | H-C | 1.05 | -0.02 | -0.02 | uuu |
C-C | 1.20 | 0.01 | 0.00 | |||
C-F | 1.28 | 0.00 | 0.00 | |||
C2H3F | Fluoroethylene | C-C | 1.33 | 0.00 | -0.01 | vvv |
C-H(g) | 1.08 | 0.01 | 0.01 | |||
C-C-H(g) | 127.70 | 0.26 | 1.73 | |||
C-H(t) | 1.08 | -0.01 | 0.00 | |||
C-C-H(t) | 123.90 | -0.52 | -0.82 | |||
C-H(c) | 1.09 | -0.01 | -0.01 | |||
C-C-H(c) | 121.40 | 2.98 | 2.95 | |||
C3H3F | Fluoroallene | C1-C2 | 1.30 | 0.01 | 0.01 | www |
C1-H | 1.08 | 0.01 | 0.00 | |||
H-C1-C2 | 124.30 | 2.71 | 4.31 | |||
C1-F | 1.36 | -0.03 | -0.02 | |||
F-C1-C2 | 121.90 | -2.71 | -3.11 | |||
C2-C3 | 1.31 | -0.01 | -0.01 | |||
C3-H | 1.09 | 0.00 | 0.00 | |||
H-C3-C2 | 120.80 | 2.65 | 2.29 | |||
CNF | Cyanogen fluoride | C-N | 1.16 | -0.01 | -0.01 | uuu |
C-F | 1.26 | 0.02 | 0.03 | |||
LiH2OF | LiF.H2O | Li-O | 1.99 | 0.44 | 0.38 | m |
Li-F | 1.66 | -0.23 | -0.25 | |||
NOF | Nitrosyl fluoride | N-F | 1.52 | 0.00 | 0.00 | a |
N-O | 1.13 | 0.00 | 0.00 | |||
F-N-O | 110.20 | 0.00 | 0.00 | |||
BH2O2F | Fluorodihydroxyborane | B-O | 1.36 | 0.03 | 0.00 | g |
B-O | 1.36 | 0.03 | 0.00 | |||
O-B-O | 120.80 | -1.32 | 0.61 | |||
B-F | 1.32 | -0.01 | 0.00 | |||
F-B-O | 118.20 | -0.09 | -0.84 | |||
O-H | 0.94 | 0.03 | 0.01 | |||
LiH10O5F | Li(+)(H2O)5.F | Li-O | 2.28 | 1.14 | 0.05 | m |
Li-F | 2.21 | -0.14 | -0.04 | |||
F2 | Fluorine | F-F | 1.41 | 0.00 | 0.02 | a |
H2F2 | Hydrogen fluoride dimer | H'-F | 1.87 | 0.83 | 1.00 | a |
H'-F-H | 108.00 | 5.65 | 8.27 | |||
Li2F2 | Lithium fluoride dimer | Li-F | 1.78 | -0.16 | -0.07 | m |
F-Li-F | 1.78 | -0.16 | -0.07 | |||
BeF2 | Beryllium difluoride | Be-F | 1.40 | -0.04 | -0.01 | a |
BHF2 | HBF2 | B-H | 1.19 | 0.00 | -0.01 | ppp |
B-F | 1.31 | 0.01 | 0.02 | |||
F-B-F | 118.00 | -5.16 | -9.20 | |||
CF2 | Difluoromethylene | C-F | 1.30 | 0.00 | 0.00 | a |
F-C-F | 104.90 | -0.42 | -0.02 | |||
BC6H5F2 | Phenyldifluoroborane | B-F | 1.33 | -0.01 | 0.00 | xxx |
F-B-F | 116.00 | -2.55 | -6.77 | |||
B-C | 1.55 | 0.01 | 0.00 | |||
BNH2F2 | Aminodifluoroborane | B-F | 1.32 | 0.01 | 0.01 | d |
F-B-F | 117.90 | -4.25 | -6.64 | |||
B-N | 1.40 | -0.01 | 0.01 | |||
N-H | 1.00 | -0.01 | 0.00 | |||
H-N-H | 116.90 | -4.28 | -1.85 | |||
CN2F2 | NF2-CN | N-C | 1.39 | 0.02 | 0.03 | yyy |
N-C | 1.16 | 0.00 | 0.00 | |||
C-F | 1.40 | -0.02 | -0.01 | |||
F-N-C | 105.40 | 2.14 | 1.73 | |||
OF2 | F2O | O-F | 1.41 | 0.00 | 0.00 | a |
F-O-F | 103.17 | -3.68 | -5.31 | |||
BOF2 | Boron difluoride oxide radical | B-O | 1.40 | -0.02 | -0.03 | g |
B-F | 1.30 | 0.01 | 0.02 | |||
F-B-F | 119.02 | 0.35 | 0.27 | |||
BHOF2 | F2BOH | B-F | 1.31 | 0.00 | 0.00 | d |
B-O | 1.34 | 0.04 | 0.01 | |||
F-B-O | 123.00 | -4.69 | -4.51 | |||
F-B-F | 118.00 | 1.02 | 1.04 | |||
O-H | 0.94 | 0.02 | 0.00 | |||
H-O-B | 114.00 | 6.81 | 10.48 | |||
COF2 | Carbonyl difluoride | C-O | 1.17 | 0.01 | 0.01 | a |
C-F | 1.31 | 0.00 | 0.00 | |||
F-C-O | 126.00 | 0.35 | 0.19 | |||
BF3 | Boron trifluoride | B-F | 1.31 | 0.00 | 0.00 | zzz |
CHF3 | Trifluoromethane | C-H | 1.10 | 0.04 | 0.01 | a |
C-F | 1.33 | 0.00 | 0.01 | |||
F-C-H | 110.33 | 3.82 | 3.83 | |||
NF3 | Nitrogen trifluoride | N-F | 1.37 | -0.01 | 0.01 | a |
F-N-F | 102.15 | -1.21 | -1.73 | |||
C2NF3 | Trifluoroacetonitrile | C-C | 1.46 | 0.01 | 0.01 | a |
C-F | 1.33 | 0.00 | 0.00 | |||
C-C-F | 111.38 | 1.71 | 2.06 | |||
C-N | 1.15 | 0.00 | 0.00 | |||
BHOF3 | BF3OH, anion | B-F | 1.45 | -0.07 | -0.07 | m |
F-B-F | 106.45 | 1.17 | 0.70 | |||
B-O | 1.47 | 0.03 | -0.02 | |||
O-H | 0.97 | -0.03 | -0.05 | |||
B-O-H | 104.88 | 7.27 | 11.64 | |||
BeF4 | Be(II)F4(2-) (KIPPEE) | Be-F | 1.54 | -0.06 | -0.05 | jj |
BF4 | Fluoroboric acid anion | B-F | 1.43 | -0.05 | -0.06 | m |
B2F4 | B2F4 | B-B | 1.72 | -0.07 | -0.05 | g |
B-F | 1.32 | 0.00 | 0.00 | |||
F-B-B | 121.40 | -0.67 | 1.34 | |||
CF4 | Carbon tetrafluoride | C-F | 1.32 | 0.00 | 0.00 | aaaa |
C2F4 | Tetrafluoroethylene | C-C | 1.31 | 0.03 | 0.02 | vvv |
C-F | 1.32 | -0.01 | 0.00 | |||
F-C-C | 123.80 | 1.53 | 2.20 | |||
C2F6 | Hexafluoroethane | C-C | 1.54 | 0.03 | 0.02 | bbbb |
C-F | 1.31 | 0.01 | 0.02 | |||
F-C-C | 109.76 | 2.27 | 3.63 | |||
C2OF6 | Dimethyl perfluoroether | C-O-C | 119.95 | -1.88 | 4.38 | m |
C3F8 | Perfluoropropane | C-C | 1.55 | 0.02 | 0.01 | bbbb |
C-C-C | 115.73 | -2.30 | -0.61 | |||
C-F | 1.31 | 0.01 | 0.02 | |||
F-C-C | 110.66 | 1.42 | 2.82 | |||
C3O2F8 | Perfluorodimethoxymethane | C1-O | 1.36 | 0.03 | 0.04 | bbbb |
O-C2 | 1.36 | 0.04 | 0.04 | |||
C1-O-C2 | 123.31 | -5.94 | 0.03 | |||
C1-F | 1.30 | 0.01 | 0.01 | |||
C4F10 | Perfluoro-n-butane | C1-C2 | 1.55 | 0.01 | 0.01 | bbbb |
C2-C3 | 1.55 | 0.01 | 0.01 | |||
C-C-C | 115.00 | -1.43 | 0.68 | |||
C1-F | 1.31 | 0.01 | 0.02 | |||
F-C1-C2 | 108.46 | 3.84 | 4.83 | |||
FNe | Neon fluoride anion | Ne-F | 2.70 | 0.75 | 0.61 | b |
NaH | Sodium hydride | Na-H | 1.89 | -0.38 | -0.60 | cccc |
NaHe | Helium Sodium cation | He-Na | 2.54 | -0.91 | -0.26 | b |
NaLi | Na-Li, complex | Na-Li | 3.00 | -1.49 | -1.41 | b |
NaCH3 | Sodium methyl | Na-C | 2.12 | -0.05 | 0.03 | dddd |
NaC5H5 | Sodium cyclopentadienide | Na-C | 2.50 | -0.03 | 0.10 | ee |
NaCN | Sodium cyanide | Na-C | 2.01 | 0.02 | 0.05 | eeee |
NaO | Sodium oxide (NaO) | Na-O | 2.05 | 0.00 | -0.04 | vv |
NaHO | Sodium hydroxide | Na-O | 1.93 | 0.08 | 0.03 | qqq |
O-H | 0.97 | -0.10 | -0.10 | |||
NaH3O2 | NaOH.H2O | Na-O(H) | 1.97 | 0.06 | 0.01 | m |
Na-O(H2) | 2.35 | 0.35 | 0.71 | |||
NaH4O2 | Na(+)(H2O)2 | Na-O | 2.29 | 0.11 | 0.40 | m |
NaBO2 | NaBO2 | Na-O | 2.14 | -0.08 | -0.07 | a |
O-B | 1.36 | -0.07 | -0.09 | |||
Na-O-B | 100.00 | 19.03 | 80.35 | |||
B=O | 1.20 | 0.01 | 0.02 | |||
NaH5O3 | NaOH.(H2O)2 | Na-O(H2) | 2.25 | 0.52 | -0.12 | m |
Na-O(H) | 2.18 | -0.06 | -0.05 | |||
NaH6O3 | Na(+)(H2O)3 | Na-O | 2.31 | 0.16 | 0.47 | m |
NaH8O4 | Na(+)(H2O)4 | Na-O | 2.35 | 0.18 | 0.50 | m |
NaCH5O5 | NaHCO3.(H2O)2 | Na-O(H2) | 2.41 | 0.17 | 0.29 | m |
Na-C | 2.65 | 0.00 | 0.28 | |||
NaNH4O5 | NaNO3.(H2O)2 | Na-O(NO2) | 2.34 | 0.01 | 0.12 | m |
N-O | 1.30 | -0.02 | -0.03 | |||
N-O-Na | 93.18 | 3.88 | 3.57 | |||
NaH12O6 | Na(+)(H2O)6 | Na-O | 2.48 | -0.19 | 0.02 | m |
NaF | Sodium fluoride (NaF) | Na-F | 1.93 | 0.01 | 0.03 | cccc |
NaNe | Neon sodium cation | Ne-Na | 2.40 | 1.74 | 0.20 | b |
Na2 | Sodium, dimer | Na-Na | 3.08 | -1.07 | 2.25 | a |
Na2O | Sodium oxide, Na2O | Na-O | 1.99 | -0.04 | -0.04 | ffff |
Na2F2 | Sodium fluoride, dimer | Na-F | 2.08 | -0.01 | -0.05 | gggg |
F-Na-F | 95.20 | -7.38 | 48.57 | |||
MgH | Magnesium hydride | Mg-H | 1.73 | -0.05 | -0.01 | a |
MgH2 | Magnesium hydride | Mg-H | 1.70 | -0.01 | 0.03 | hhhh |
MgCH4 | Methyl magnesium hydride | Mg-C | 2.10 | -0.02 | 0.00 | hhhh |
Mg-C-H | 112.00 | -4.09 | -3.07 | |||
Mg-H | 1.71 | -0.03 | 0.00 | |||
MgC2H2 | MgH(CCH) | Mg-H | 1.70 | -0.02 | 0.01 | hhhh |
Mg-C | 2.04 | -0.03 | -0.02 | |||
MgC2H6 | Dimethylmagnesium | Mg-C | 2.10 | -0.04 | -0.01 | hhhh |
Mg-C-H | 112.00 | -3.74 | -2.71 | |||
MgC4H10 | Mg(II)C2 (GIMNIZ) | Mg-C | 2.10 | -0.04 | -0.01 | jj |
MgC10H10 | Dicyclopentadienyl magnesium | Mg-Cp | 2.01 | 0.17 | 0.07 | hhhh |
MgNH3 | MgHNH2 | Mg-N | 1.90 | 0.22 | -0.01 | hhhh |
Mg-H | 1.70 | -0.02 | 0.00 | |||
N-H | 1.01 | -0.03 | -0.02 | |||
Mg-N-H | 127.00 | -1.83 | -2.92 | |||
MgCNH | Magnesium hydride cyanide | Mg-H | 1.69 | -0.01 | 0.01 | hhhh |
Mg-C | 2.06 | 0.00 | -0.01 | |||
MgN2H4 | Diamino magnesium | Mg-N | 1.93 | 0.20 | -0.01 | hhhh |
Mg-N-H | 116.00 | -4.50 | -1.92 | |||
MgC2N2 | Magnesium cyanide | Mg-C | 2.04 | -0.01 | -0.01 | hhhh |
MgC8N2H22 | Mg(II)C2N2 (MEENMG) | Mg-N | 2.26 | 1.23 | -0.04 | jj |
N-Mg-N | 81.54 | -18.08 | 2.23 | |||
Mg-C | 2.17 | -0.09 | -0.03 | |||
MgC15N4H35 | Mg(II)N4C(+) (FIZREM) | Mg-C | 2.14 | -0.07 | 0.01 | jj |
Mg-N | 2.21 | 0.40 | -0.01 | |||
N-Mg-C | 110.64 | 16.20 | 3.44 | |||
Mg-N | 2.25 | 0.51 | -0.02 | |||
MgC12N6H18 | Mg(II)N6(2+) (DOTZIV) | Mg-N | 2.17 | 0.35 | -0.02 | jj |
MgO | Magnesium oxide | Mg-O | 1.75 | -0.22 | -0.12 | a |
MgH2O | Magnesium hydride hydroxide | Mg-H | 1.71 | -0.03 | -0.02 | hhhh |
Mg-O | 1.77 | -0.04 | -0.04 | |||
MgCNHO | Magnesium cyanide hydroxide | Mg-C | 2.05 | -0.03 | -0.04 | hhhh |
Mg-O | 1.76 | -0.06 | -0.04 | |||
MgH2O2 | Magnesium di-hydroxide | Mg-O | 1.77 | -0.05 | -0.04 | hhhh |
MgC10H22O2 | Mg(II)C2O2 (DOBXIB) | Mg-O | 2.07 | 0.15 | 0.04 | jj |
Mg-C | 2.14 | -0.03 | -0.01 | |||
MgC18H26O2 | Mg(II)(Cp)CO2 (HUXSAU) | Mg-O | 2.09 | 0.02 | -0.05 | jj |
O-Mg-O | 90.14 | -10.42 | -8.46 | |||
Mg-C(Cp) | 2.42 | -0.21 | -0.24 | |||
Mg-C | 2.28 | -0.06 | -0.02 | |||
MgNHO2 | MgHNO2 | Mg-N | 2.08 | 0.72 | 0.63 | hhhh |
O-N-O | 118.00 | 31.08 | 35.04 | |||
Mg-H | 1.67 | 0.01 | 0.02 | |||
MgNHO2 | MgH(ONO) | Mg-H | 1.67 | 0.01 | 0.02 | hhhh |
Mg-O | 2.08 | -0.21 | -0.24 | |||
Mg-O-N | 90.00 | 31.33 | 26.37 | |||
MgH8O4 | Mg(II)O4(2+) (INSMGC) | Mg-O | 2.03 | -0.02 | -0.05 | jj |
O-Mg-O | 91.83 | 13.58 | 15.95 | |||
MgC10H14O4 | Magnesium di-acetylacetonate | Mg-O | 1.97 | -0.05 | -0.05 | m |
O-Mg-O | 93.59 | 5.11 | 3.89 | |||
MgC16N5H11O4 | MgN3O2 | Mg-O | 2.21 | -0.13 | -0.08 | m |
Mg-O | 2.00 | -0.06 | -0.01 | |||
O-Mg-O | 79.43 | 3.62 | 1.43 | |||
Mg-N | 2.03 | 0.28 | -0.05 | |||
Mg-N | 2.20 | 0.32 | -0.08 | |||
Mg-N | 2.43 | 0.03 | 0.02 | |||
MgH10O6 | Mg(OH)2.4(H2O) | Mg-O(H) | 2.02 | -0.09 | -0.07 | m |
Mg-O(H2) | 2.22 | 0.02 | -0.07 | |||
MgH11O6 | Mg(II)(H2O)5.OH | Mg-O(H2) | 2.11 | 0.05 | -0.02 | m |
Mg-O(H) | 1.98 | -0.15 | -0.11 | |||
MgH12O6 | Mg(++)(H2O)6 | Mg-O | 2.14 | -0.04 | -0.08 | m |
MgC10H18O6 | Mg(II)O6 (DACAMG) | Mg-O | 2.04 | -0.07 | -0.02 | jj |
O-Mg-O | 89.05 | 9.63 | 4.77 | |||
Mg-O | 2.15 | 0.38 | 0.04 | |||
MgC4H14O8 | Mg(II)O6 (FELGUY) | Mg-O | 2.06 | 0.14 | 0.13 | jj |
O-Mg-O | 90.19 | 22.98 | 17.27 | |||
MgC10N2H12O8 | Magnesium EDTA (=) | Mg-N | 2.31 | 0.35 | -0.13 | m |
Mg-O | 2.08 | -0.09 | -0.05 | |||
MgC12H9O9 | Mg(II)O6(-) (GAPSEV) | Mg-O | 2.09 | -0.04 | -0.02 | jj |
Mg-O | 2.06 | -0.01 | 0.00 | |||
O-Mg-O | 85.03 | 5.90 | 5.13 | |||
MgC10N4H10O10 | Mg(II)O6 (DAVGAI) | Mg-O | 2.04 | -0.11 | -0.09 | jj |
O-Mg-O | 87.53 | -3.08 | -2.17 | |||
Mg-O | 2.11 | 0.11 | 0.04 | |||
MgC8H14O12 | Mg(II)O6 (BESXON) | Mg-O | 2.10 | 0.01 | -0.04 | jj |
Mg-O | 2.04 | -0.13 | -0.11 | |||
O-Mg-O | 76.44 | 5.03 | 4.20 | |||
MgF | Magnesium fluoride | Mg-F | 1.75 | -0.04 | 0.08 | a |
MgHF | Magnesium hydride fluoride | Mg-H | 1.69 | -0.01 | 0.00 | hhhh |
Mg-F | 1.77 | -0.03 | 0.06 | |||
MgCH3F | Methyl magnesium fluoride | Mg-C | 2.08 | -0.03 | -0.01 | hhhh |
Mg-C-H | 111.00 | -2.25 | -2.16 | |||
Mg-F | 1.78 | -0.05 | 0.05 | |||
MgF2 | Magnesium difluoride | Mg-F | 1.77 | -0.04 | 0.06 | iiii |
Mg2 | Magnesium, dimer | Mg-Mg | 3.89 | -0.14 | -2.19 | a |
Mg2F4 | Magnesium difluoride, dimer | Mg-F | 1.94 | -0.05 | -0.02 | m |
Mg-F | 1.78 | -0.04 | 0.05 | |||
AlH | AlH | Al-H | 1.65 | -0.02 | -0.04 | a |
AlC3H9 | Trimethyl aluminum | Al-C | 1.98 | 0.03 | -0.03 | m |
AlC4H12 | Al(III)C4(-) (CUVMAH) | Al-C | 2.02 | 0.09 | 0.00 | jj |
AlC3NH12 | Al(III)C3N (LINZOX) | Al-N | 2.00 | -0.05 | 0.09 | jj |
Al-C | 1.95 | 0.14 | 0.03 | |||
N-Al-C | 101.15 | 3.43 | -1.18 | |||
AlC5NH12 | Al(III)C3N (ANTMAL) | Al-C | 2.02 | 0.03 | -0.05 | jj |
Al-N | 2.02 | -0.04 | 0.01 | |||
N-Al-C | 101.50 | 1.01 | -2.24 | |||
AlO | AlO | Al-O | 1.62 | 0.00 | -0.08 | a |
AlC5H12O2 | Al(III)C3O(-) (AACMAL) | Al-O | 1.83 | -0.03 | 0.06 | jj |
Al-C | 2.01 | 0.10 | -0.01 | |||
C-Al-O | 105.59 | 4.09 | 1.06 | |||
AlH10O6 | Al(III)(H2O)4(OH)2 | Al-O(H) | 1.77 | -0.01 | 0.00 | m |
Al-O(H2) | 2.08 | -0.04 | -0.04 | |||
AlH12O6 | Al(III)(H2O)6 | Al-O | 1.96 | -0.02 | -0.01 | m |
AlC10N2H12O8 | Aluminum (III) EDTA | Al-N | 2.17 | 0.04 | -0.08 | m |
Al-O | 1.87 | 0.05 | 0.01 | |||
AlC6O12 | Aluminum trisoxalate | Al-O | 1.95 | 0.04 | -0.02 | m |
AlC6HO12 | Aluminum trisoxalato H1 | Al-O | 1.89 | 0.05 | -0.01 | m |
AlC6H2O12 | Aluminum trisoxalato H2 | Al-O | 1.91 | 0.07 | 0.01 | m |
Al-O | 2.16 | -0.06 | -0.10 | |||
AlC6H3O12 | Aluminum trisoxalato H3 | Al-O | 1.86 | 0.07 | 0.02 | m |
Al-O | 2.04 | -0.03 | -0.05 | |||
AlF | Aluminum fluoride | Al-F | 1.65 | -0.02 | 0.00 | a |
AlF3 | Aluminum trifluoride | Al-F | 1.63 | -0.06 | -0.02 | a |
AlF4 | Aluminum tetrafluoride, anion | Al-F | 1.69 | -0.04 | -0.02 | a |
LiAlF4 | LiAlF4 | Al-F | 1.68 | -0.01 | 0.01 | a |
AlF6 | Al(III)F6(3-) (YAXXAW) | Al-F | 1.81 | 0.01 | -0.01 | jj |
Al2O | Al2O | Al-O | 1.73 | 0.01 | -0.02 | a |
SiH | SiH | Si-H | 1.52 | -0.09 | 0.03 | a |
SiH2 | Silylene (singlet) | Si-H | 1.52 | -0.10 | 0.02 | jjjj |
H-Si-H | 92.10 | 87.63 | 7.91 | |||
SiH4 | Silane | Si-H | 1.48 | -0.02 | 0.01 | a |
B5SiH11 | B5H8-SiH3 | B-Si | 1.98 | 0.00 | 0.00 | g |
B-B | 1.71 | 0.01 | -0.01 | |||
SiCH6 | Methylsilane | Si-H | 1.49 | -0.03 | 0.00 | qqq |
H-Si-H | 108.30 | 0.45 | -0.02 | |||
Si-C | 1.87 | -0.02 | -0.01 | |||
SiC4H12 | Tetramethylsilane | Si-C | 1.88 | 0.00 | 0.00 | qqq |
Si-C-H | 110.98 | -0.97 | -0.01 | |||
SiC8H13 | SiC4(-) (FOGMET) | Si-C | 1.95 | -0.06 | -0.06 | jj |
Si-C | 1.82 | -0.01 | -0.03 | |||
C-Si-C | 108.32 | 2.11 | 3.57 | |||
SiN | Silicon nitride | SiN | 1.57 | -0.05 | -0.07 | a |
SiC4NH9 | SiC4 (BAWNUI) | Si-C | 1.82 | -0.03 | 0.04 | jj |
C-Si-C | 99.78 | 9.09 | 6.78 | |||
SiC8NH14 | SiC3N(+) (CASKIQ) | Si-N | 1.86 | 0.01 | 0.05 | jj |
Si-C | 1.86 | 0.00 | -0.01 | |||
C-Si-N | 103.95 | 3.59 | 0.65 | |||
SiC2H6O2 | SiH3O (BAHTAF) | Si-O | 1.70 | -0.06 | -0.06 | jj |
Si-H | 1.30 | 0.16 | 0.16 | |||
SiC6NH13O4 | SiO4N (BOJLER) | Si-O | 1.71 | -0.01 | 0.00 | jj |
O-Si-O | 92.42 | 3.75 | 0.30 | |||
Si-N | 2.00 | 0.10 | 0.03 | |||
SiH3F | Silyl fluoride | Si-F | 1.59 | -0.02 | 0.01 | g |
Si-H | 1.48 | -0.02 | -0.02 | |||
F-Si-H | 107.86 | 2.25 | -0.88 | |||
SiCH5F | CH3-SiH2F | Si-F | 1.60 | -0.03 | -0.01 | kkkk |
Si-C | 1.84 | 0.01 | -0.01 | |||
C-Si-F | 109.25 | -0.61 | 0.44 | |||
Si-H | 1.48 | -0.01 | -0.02 | |||
C-Si-H | 112.45 | -2.89 | -0.22 | |||
SiF2 | Difluorosilylene | Si-F | 1.59 | -0.02 | -0.04 | a |
F-Si-F | 100.98 | -1.71 | 78.30 | |||
SiHF3 | Trifluorosilane | Si-H | 1.45 | 0.03 | -0.03 | a |
Si-F | 1.56 | 0.00 | 0.00 | |||
F-Si-H | 110.64 | 1.98 | -1.00 | |||
SiC7N2H9F3 | SiF3N2 (CEWVEF) | Si-F | 1.60 | -0.01 | 0.01 | jj |
F-Si-F | 95.06 | -0.87 | -3.81 | |||
Si-N | 1.97 | 0.09 | 0.06 | |||
SiC2H5OF3 | SiF3C (BAZGUF) | Si-F | 1.56 | 0.00 | -0.01 | jj |
F-Si-F | 107.82 | 0.09 | 0.04 | |||
Si-C | 1.84 | 0.05 | 0.03 | |||
C-Si-F | 112.60 | -0.67 | -0.01 | |||
SiF4 | Tetrafluorosilane | Si-F | 1.55 | 0.00 | 0.00 | a |
BSiF5 | Trifluorosilyldifluoroborane | Si-B | 2.01 | 0.01 | 0.00 | g |
B-F | 1.32 | -0.01 | 0.01 | |||
Si-F | 1.57 | -0.01 | -0.01 | |||
SiF6 | SiF6(2-) (JIJKOC) | Si-F | 1.68 | -0.02 | -0.02 | jj |
Si2H6 | Disilane | Si-Si | 2.33 | -0.20 | -0.14 | llll |
Si-H | 1.49 | -0.02 | 0.01 | |||
H-Si-Si | 110.30 | -1.25 | 2.07 | |||
Si5H10 | Cyclopentasilane | Si-Si | 2.34 | -0.14 | -0.13 | g |
Si5C12H36 | Si(SiMe3)4 (GUFMOJ) | Si-Si | 2.34 | -0.10 | -0.13 | jj |
PH3 | Phosphine | P-H | 1.42 | 0.06 | 0.03 | a |
H-P-H | 93.83 | 7.74 | 6.60 | |||
CP | Carbon phosphide | C-P | 1.56 | -0.10 | -0.07 | a |
CPH | Methinophosphide | C-P | 1.54 | -0.06 | -0.04 | a |
H-C | 1.07 | 0.01 | -0.02 | |||
CPH5 | Methylphosphine | C-P | 1.86 | 0.00 | 0.05 | qqq |
P-H | 1.42 | 0.04 | 0.03 | |||
H-P-C | 97.50 | 7.59 | 3.56 | |||
H-P-H | 93.40 | 8.71 | 6.55 | |||
C3PH9 | Trimethylphosphine | C-P | 1.84 | 0.02 | 0.07 | qqq |
C-P-C | 98.90 | 8.29 | 2.88 | |||
C5PH5 | Phosphole | C1-C2 | 1.38 | 0.01 | 0.00 | qqq |
C-P | 1.73 | 0.02 | 0.03 | |||
C2-C3 | 1.41 | -0.02 | -0.03 | |||
LiC21PN3H33 | Li(I)N3P (GEDDOI) | Li-P | 2.57 | -0.02 | 1.08 | jj |
Li-N | 2.15 | 0.13 | 0.06 | |||
N-Li-P | 118.58 | -5.70 | -6.64 | |||
PO | Phosphorus oxide | P-O | 1.48 | 0.02 | 0.00 | a |
C18PH15O | Triphenyl phosphine oxide | P=O | 1.52 | -0.01 | -0.01 | m |
P-C | 1.85 | -0.01 | 0.01 | |||
C2PH4O4 | Ethylene phosphate anion | P-O | 1.51 | -0.02 | -0.02 | m |
P=O | 1.42 | 0.00 | 0.00 | |||
C2PH6O4 | Dimethyl phosphate anion | P=O | 1.52 | -0.02 | -0.02 | m |
P-O | 1.71 | -0.05 | 0.01 | |||
O=P-O | 107.52 | 4.30 | -0.88 | |||
C-O | 1.43 | 0.00 | 0.00 | |||
P-O-C | 114.85 | 7.14 | -2.79 | |||
C2PH7O4 | Dimethyl hydrogen phosphate | P=O | 1.49 | -0.02 | -0.02 | m |
P-O | 1.62 | 0.00 | 0.02 | |||
O-P=O | 116.41 | 2.70 | 1.53 | |||
C-O | 1.46 | -0.01 | -0.01 | |||
C-O-P | 117.76 | 1.40 | -3.81 | |||
C3PH9O4 | Trimethyl phosphate | P=O | 1.50 | -0.02 | -0.02 | m |
P-O | 1.64 | -0.01 | 0.01 | |||
O-P=O | 113.19 | 5.46 | 3.81 | |||
C-O | 1.46 | -0.01 | -0.01 | |||
C-O-P | 118.80 | 0.73 | -4.86 | |||
LiC8PH22O4 | Li(I)O4P (CEJQAJ) | Li-P | 2.60 | -0.02 | -0.24 | jj |
Li-O | 2.06 | 0.15 | 0.32 | |||
O-Li-P | 121.50 | -4.91 | 3.49 | |||
Li-O | 2.15 | 0.15 | 0.35 | |||
C3PN3O4 | PO(OCN)3 | P=O | 1.47 | -0.02 | -0.03 | m |
P-N | 1.68 | -0.02 | 0.05 | |||
CPH2F | CH2=P-F | P-F | 1.60 | -0.03 | -0.01 | mmmm |
C=P | 1.64 | 0.00 | 0.02 | |||
PF3 | Phosphorus trifluoride | P-F | 1.57 | -0.01 | -0.01 | a |
F-P-F | 97.80 | -0.69 | -1.98 | |||
BPH3F3 | PH3-BF3 | P-B | 2.31 | -0.16 | -0.12 | m |
P-H | 1.37 | -0.02 | -0.04 | |||
H-P-H | 1.42 | 0.04 | 0.03 | |||
BPH3F3 | PF3-BH3 | P-B | 1.87 | -0.03 | 0.14 | m |
P-F | 1.59 | -0.06 | -0.05 | |||
F-P-B | 118.92 | 0.71 | -0.03 | |||
B-H | 1.22 | -0.01 | -0.02 | |||
H-B-P | 104.64 | 11.27 | 0.07 | |||
POF3 | Phosphous oxyfluoride | P-F | 1.52 | 0.00 | 0.00 | a |
F-P-F | 102.50 | -2.60 | -3.32 | |||
P-O | 1.45 | 0.00 | 0.00 | |||
PF5 | Phosphorus pentafluoride | P-F(ax) | 1.58 | -0.02 | -0.03 | a |
P-F(eq) | 1.53 | 0.00 | 0.00 | |||
P2 | Phosphorus dimer | P-P | 1.86 | -0.07 | -0.04 | nnnn |
P2H4O7 | Pyrophosphoric acid | P-O(P) | 1.64 | -0.01 | 0.02 | m |
P-O(H) | 1.63 | -0.02 | -0.01 | |||
O-P-O | 106.84 | -2.38 | 2.87 | |||
P=O | 1.48 | -0.02 | -0.03 | |||
P-O-P | 119.29 | -0.80 | -3.31 | |||
P2F4 | P2F4 | P-P | 2.28 | -0.10 | -0.04 | oooo |
P-F | 1.59 | -0.01 | -0.01 | |||
P-P-F | 95.40 | 0.72 | -0.59 | |||
CP3H7O10 | Methyl triphosphate | P-O(H) | 1.62 | -0.01 | 0.01 | m |
P-O(C) | 1.60 | 0.02 | 0.02 | |||
P=O | 1.49 | -0.02 | 0.01 | |||
C-O | 1.46 | -0.01 | 0.00 | |||
P-O-C | 118.67 | -1.05 | -5.53 | |||
P4 | Phosphorus tetramer | P-P | 2.21 | -0.02 | 0.05 | a |
P4O6 | Phosphorus trioxide | PO | 1.65 | 0.03 | 0.06 | a |
OPO | 99.00 | 5.18 | 0.37 | |||
P4O10 | Phosphorus pentoxide | P-O | 1.60 | 0.03 | 0.05 | a |
O-P-O | 101.00 | 6.33 | -3.42 | |||
MgC4P4H16O16 | Mg(II)O6(2-) (FAPSIY) | Mg-O | 2.05 | -0.04 | 0.00 | jj |
O-Mg-O | 93.54 | 33.42 | 4.44 | |||
Mg-O | 2.15 | 0.53 | 0.13 | |||
H2S | Hydrogen sulfide | H-S | 1.33 | 0.01 | 0.02 | a |
H-S-H | 92.20 | 4.76 | 2.82 | |||
BeS | Beryllium sulfide | Be-S | 1.74 | 0.04 | -0.01 | a |
BHS | S=B-H | B-H | 1.17 | -0.01 | 0.00 | g |
B=S | 1.60 | -0.02 | -0.01 | |||
CS | Carbon sulfide | CS | 1.53 | -0.02 | -0.01 | pppp |
CH2S | Thioformaldehyde | C-S | 1.61 | -0.04 | -0.03 | ggg |
C-H | 1.09 | 0.00 | 0.00 | |||
H-C-S | 121.56 | 2.95 | 2.51 | |||
CH4S | Thiomethanol | C-S | 1.82 | 0.00 | 0.00 | qqqq |
S-H | 1.33 | 0.00 | 0.00 | |||
H-S-C | 100.30 | 0.00 | 0.00 | |||
H-C-S-H | 180.00 | 0.00 | 0.00 | |||
BCH3S | CH3-B=S | B-C | 1.53 | 0.00 | -0.01 | g |
C-H | 1.11 | -0.01 | -0.01 | |||
H-C-B | 110.30 | 1.31 | 0.08 | |||
B=S | 1.60 | -0.02 | -0.01 | |||
C2H4S | Thioacetaldehyde | C-S | 1.61 | -0.02 | -0.01 | oooo |
C-C-S | 125.30 | -0.33 | -1.84 | |||
C2H6S | Thioethanol | C-S | 1.82 | 0.03 | 0.01 | oooo |
S-H | 1.32 | 0.02 | 0.03 | |||
H-S-C | 96.20 | 3.16 | 3.02 | |||
C2H6S | Dimethyl thioether | C-S | 1.80 | 0.02 | 0.00 | qqq |
C-S-C | 98.90 | 3.24 | 3.40 | |||
H-C-S | 106.60 | 3.45 | 3.25 | |||
H'-C-S | 62.03 | -0.68 | -0.57 | |||
C4H4S | Thiophene | C-S | 1.71 | 0.03 | 0.03 | rrrr |
C-C-S | 92.20 | 0.35 | 0.91 | |||
C3-C2 | 1.37 | -0.01 | -0.01 | |||
C-C-C | 111.50 | -0.97 | -1.42 | |||
NS | Sulfur nitride | S-N | 1.50 | 0.00 | -0.04 | a |
C2NH3S | Methyl isothiocyanate | C-N | 1.48 | -0.06 | -0.04 | ssss |
C=N | 1.19 | 0.00 | 0.00 | |||
C-N=C | 141.60 | 9.06 | 12.06 | |||
C-S | 1.60 | -0.03 | -0.02 | |||
C2H6SO | Dimethyl sulfoxide | S-C | 1.86 | -0.03 | -0.04 | m |
C-S-C | 95.67 | 2.35 | 2.29 | |||
S=O | 1.53 | -0.04 | -0.04 | |||
SO2 | Sulfur dioxide | S-O | 1.43 | -0.01 | -0.03 | a |
O-S-O | 119.53 | 8.73 | 20.45 | |||
C2H6SO2 | Dimethyl sulfone | S-C | 1.83 | -0.05 | -0.08 | m |
C-S-C | 102.83 | 1.94 | 0.85 | |||
S=O | 1.48 | -0.04 | -0.03 | |||
SO3 | Sulfur trioxide | S-O | 1.43 | -0.01 | -0.01 | a |
C2H6SO3 | Dimethyl sulfite | S-O | 1.70 | -0.04 | -0.03 | m |
O-S-O | 100.75 | -0.66 | -0.03 | |||
C-O | 1.45 | -0.05 | -0.02 | |||
C-O-S | 117.42 | 5.95 | 2.81 | |||
LiC10NH18SO3 | Li(I)O3N (FOBHEJ) | Li-N | 1.96 | 0.03 | 0.00 | jj |
Li-O | 1.95 | 0.20 | 0.25 | |||
O-Li-N | 121.88 | 6.90 | 4.61 | |||
H2SO4 | Sulfuric acid | S-O | 1.63 | 0.01 | 0.03 | ee |
S=O | 1.45 | -0.02 | -0.03 | |||
O-H | 0.97 | 0.00 | 0.01 | |||
S-O-H | 107.90 | 8.88 | 8.56 | |||
C2H6SO4 | Dimethyl sulfate | S=O | 1.46 | -0.03 | -0.04 | m |
O=S=O | 123.84 | -0.34 | 1.25 | |||
S-O | 1.66 | 0.00 | 0.02 | |||
C-O | 1.46 | -0.05 | -0.03 | |||
C-O-S | 115.36 | 3.54 | 0.80 | |||
LiC9NH16SO4 | Li(I)O4N (BARVOF) | S-C | 1.63 | -0.01 | 0.00 | jj |
C-N | 1.15 | 0.02 | 0.02 | |||
N-Li | 1.97 | -0.03 | -0.05 | |||
Li-O | 2.08 | 0.19 | 0.27 | |||
O-Li-N | 114.15 | 3.79 | 3.68 | |||
LiC13NH24SO4 | Li(I)O4N (BARVIZ) | Li-N | 2.04 | 0.07 | 0.04 | jj |
Li-O | 2.07 | 0.21 | 0.28 | |||
O-Li-N | 107.19 | -8.77 | -8.00 | |||
LiH5SO6 | LiHSO4.2H2O | Li-S | 2.67 | 0.30 | 0.33 | m |
CH3SO3F | Methyl fluorosulfate | S=O | 1.41 | 0.02 | 0.01 | g |
O=S=O | 124.40 | -0.50 | 1.18 | |||
S-F | 1.54 | -0.01 | 0.00 | |||
F-S=O | 106.80 | 0.33 | -0.24 | |||
O-S=O | 109.50 | -0.61 | 0.14 | |||
C-O | 1.42 | -0.01 | 0.02 | |||
C-O-S | 116.50 | 3.04 | 1.17 | |||
SF2 | Sulfur difluoride | S-F | 1.59 | -0.02 | -0.01 | a |
F-S-F | 98.20 | -0.30 | -1.80 | |||
CSF2 | Thiocarbonyl difluoride | C-S | 1.59 | 0.00 | -0.01 | qqq |
C-F | 1.31 | 0.00 | 0.00 | |||
F-C-S | 126.45 | 1.62 | 0.66 | |||
SOF2 | Thionyl fluoride | S-O | 1.41 | 0.03 | 0.02 | a |
S-F | 1.58 | -0.01 | 0.00 | |||
F-S-O | 106.82 | 0.20 | 0.70 | |||
F-S-F | 92.82 | -1.11 | -3.65 | |||
SO2F2 | Sulfuryl fluoride | S-F | 1.53 | 0.00 | 0.01 | a |
F-S-F | 96.12 | -0.34 | -1.62 | |||
S-O | 1.41 | 0.01 | 0.00 | |||
O-S-O | 123.97 | 0.66 | 2.86 | |||
SF4 | Sulfur tetrafluoride | S-F | 1.54 | 0.06 | 0.10 | a |
F-S-F | 1.65 | -0.11 | -0.14 | |||
S-F' | 87.54 | 2.56 | 2.36 | |||
F'-S-F' | 44.54 | -3.50 | -4.48 | |||
SOF4 | Sulfur oxide tetrafluoride | S=O | 1.40 | 0.01 | 0.00 | yyy |
S-F(a) | 1.57 | 0.00 | 0.01 | |||
F(a)-S=O | 90.70 | 11.33 | 9.85 | |||
S-F(b) | 1.55 | 0.00 | 0.01 | |||
F(b)-S=O | 124.90 | -6.64 | -4.39 | |||
CNSOF5 | Pentafluoro(isocyanato)sulfur | S-F | 1.57 | -0.01 | -0.01 | g |
N=C | 1.23 | -0.01 | -0.01 | |||
S-N=C | 124.90 | 18.85 | 21.14 | |||
C=O | 1.18 | -0.01 | -0.01 | |||
N=C=O | 173.80 | -3.80 | -2.78 | |||
SF6 | Sulfur hexafluoride | S-F | 1.56 | -0.01 | -0.01 | a |
NaH5SO6 | NaHSO4.(H2O)2 | Na-S | 2.93 | 0.00 | 0.00 | m |
MgS | Magnesium sulfide | Mg-S | 2.14 | -0.13 | 0.02 | a |
SiCH6S | CH3-S-SiH3 | C-S | 1.82 | 0.02 | 0.00 | tttt |
S-Si | 2.13 | -0.01 | 0.03 | |||
C-S-Si | 98.33 | 7.00 | 8.41 | |||
Si-H | 1.48 | -0.02 | 0.00 | |||
C-H | 1.09 | 0.01 | 0.01 | |||
SiC9H21SO3 | SiC3S(-) (ITIBOC) | Si-S | 2.06 | -0.05 | -0.08 | jj |
Si-O | 1.59 | 0.09 | 0.00 | |||
O-Si-S | 114.36 | 2.92 | -3.06 | |||
PSF3 | Thiophosphoryl fluoride | P=S | 1.85 | 0.01 | 0.01 | oooo |
P-F | 1.54 | 0.00 | 0.00 | |||
S2 | Sulfur dimer | S-S | 1.89 | -0.07 | -0.01 | a |
H2S2 | H2S2 | S-S | 2.06 | -0.04 | 0.01 | uuuu |
S-H | 1.33 | 0.01 | 0.02 | |||
H-S-S | 91.30 | 14.14 | 10.45 | |||
H-S-S-H | 90.50 | 0.32 | 0.16 | |||
CS2 | Carbon disulfide | C-S | 1.55 | -0.03 | -0.02 | qqq |
C2H6S2 | 2,3-Dithiabutane | C-S | 1.81 | 0.01 | -0.01 | vvvv |
S-S | 2.04 | -0.05 | 0.01 | |||
C-S-S | 102.80 | 7.19 | 3.29 | |||
C-S-S-C | 84.70 | 0.84 | 0.42 | |||
CS | 1.81 | 0.01 | -0.01 | qqq | ||
SS | 2.04 | -0.05 | 0.01 | |||
SSC | 102.80 | 6.93 | 3.00 | |||
CSSC | 1.81 | 0.01 | -0.01 | |||
LiC21NH26S2O2 | Li(I)O2S2 (YUBVUM) | Li-S | 2.45 | 0.00 | 0.02 | jj |
Li-N | 2.65 | 0.00 | 0.00 | |||
N-Li-S | 108.83 | -1.43 | -0.35 | |||
C6N2H12S2O3 | Cys-cys | Phi | -151.48 | 21.43 | 18.64 | m |
Psi | 22.02 | -2.31 | 29.58 | |||
C10N2H20S2O3 | Met-met | Phi | -122.73 | -1.90 | -0.45 | m |
Psi | 154.54 | 12.21 | 12.31 | |||
S2F2 | FSSF | S-F | 1.64 | -0.08 | -0.06 | a |
S-S | 1.89 | -0.07 | 0.06 | |||
F-S-S | 108.30 | 13.84 | 1.09 | |||
F-S-S-F | 87.90 | 5.13 | 0.74 | |||
S2F2 | SSF2 | S-S | 1.86 | 0.00 | 0.05 | a |
S-F | 1.60 | -0.02 | -0.02 | |||
F-S-S | 107.50 | 4.13 | 0.44 | |||
F-S-F | 92.50 | -2.37 | -2.52 | |||
MgH4S2 | Magnesium dithiol | Mg-S | 2.29 | -0.37 | 0.04 | hhhh |
MgH12S2O4 | Mg(II)(H2O)4(H2S)2 | Mg-O | 2.13 | 0.11 | -0.04 | m |
Mg-S | 2.72 | -0.41 | -0.43 | |||
MgC10N2H12S2O4 | Mg(II)S2O4 (KIWSEO) | Mg-S | 2.59 | -0.25 | -0.26 | jj |
Mg-O | 2.03 | 0.26 | 0.05 | |||
O-Mg-S | 77.67 | 0.26 | 3.82 | |||
MgC20N2H22S2O2 | Mg(II)S2N2O2 (EHUFUI) | Mg-S | 2.61 | -0.40 | -0.17 | jj |
Mg-N | 2.15 | 1.14 | 0.02 | |||
N-Mg-S | 65.82 | -11.79 | 1.41 | |||
Mg-O | 2.07 | 0.05 | 0.00 | |||
SiC8H10S2 | SiC2S2 (GUMZUJ) | Si-S | 2.15 | -0.02 | 0.01 | jj |
S-Si-S | 98.19 | 2.78 | -0.11 | |||
Si-C | 1.84 | 0.03 | 0.01 | |||
SiC17NH17S2O4 | SiO2S2N (EBUPIA) | Si-S | 2.16 | 0.00 | -0.01 | jj |
Si-O | 1.76 | 0.00 | -0.02 | |||
O-Si-S | 94.53 | -0.54 | -3.01 | |||
Si-C | 1.91 | 0.07 | 0.04 | |||
Si2C4H12S2 | Si2C4S2 (CADLOI) | Si-Si | 2.84 | 0.04 | -0.11 | jj |
Si-C | 1.85 | 0.02 | 0.00 | |||
C-Si-Si | 124.39 | 1.54 | 0.33 | |||
Si-S | 2.15 | 0.00 | 0.00 | |||
S-Si-Si | 48.78 | -0.66 | 1.77 | |||
SiC4H8S4 | SiS4 (DANCUQ) | Si-S | 2.12 | 0.00 | 0.03 | jj |
S-Si-S | 104.65 | 5.96 | 5.65 | |||
S6 | S6 | S-S | 2.06 | -0.02 | 0.00 | wwww |
S-S-S | 102.20 | 5.20 | 4.92 | |||
S-S-S-S | 74.50 | -9.75 | -9.17 | |||
Si4C4H12S6 | SiS3C (MSISUL10) | Si-C | 1.83 | 0.03 | 0.01 | jj |
Si-S | 2.12 | 0.01 | 0.02 | |||
S-Si-C | 106.17 | 0.19 | 1.50 | |||
S8 | S8 | S-S | 2.05 | -0.05 | -0.01 | xxxx |
S-S-S | 107.90 | 6.36 | 5.73 | |||
S-S-S-S | 98.60 | -7.64 | -7.16 | |||
HCl | Hydrogen chloride | HCl | 1.27 | 0.00 | 0.02 | a |
ClHe | Helium chloride anion | He-Cl | 4.45 | -0.52 | -0.49 | b |
LiCl | Lithium chloride | Li-Cl | 2.02 | 0.00 | 0.03 | a |
BH2Cl | BH2Cl | B-Cl | 1.76 | -0.03 | 0.00 | m |
B-H | 1.20 | -0.02 | -0.02 | |||
B2H5Cl | Chlorodiborane | BB | 1.77 | -0.08 | -0.05 | g |
BHb | 1.33 | 0.02 | 0.00 | |||
B-Cl | 1.77 | 0.00 | 0.01 | |||
B-B-Cl | 120.90 | 6.90 | -0.85 | |||
CHCl | Chloromethylene | C-H | 1.12 | -0.02 | -0.03 | a |
C-Cl | 1.69 | 0.02 | 0.00 | |||
Cl-C-H | 103.40 | 5.26 | 9.02 | |||
CH3Cl | Chloromethane | C-Cl | 1.78 | -0.01 | 0.00 | a |
C-H | 1.10 | 0.00 | 0.00 | |||
H-C-Cl | 110.90 | -2.59 | -1.64 | |||
C2HCl | Chloroacetylene | H-C | 1.05 | -0.02 | -0.02 | yyyy |
C-C | 1.20 | 0.01 | 0.00 | |||
C-Cl | 1.64 | -0.04 | -0.03 | |||
C2H5Cl | Chloroethane | C-Cl | 1.80 | -0.01 | 0.00 | oooo |
C-C-Cl | 110.70 | -1.94 | -1.49 | |||
C3H5Cl | 2-Chloropropene | C-Cl | 1.74 | -0.01 | 0.01 | oooo |
C=C-Cl | 119.00 | -0.62 | 0.14 | |||
C3H7Cl | 1-Chloropropane | C-Cl | 1.80 | -0.01 | 0.00 | oooo |
C-C-Cl | 111.30 | -2.71 | -2.60 | |||
C3H7Cl | 2-Chloropropane | C-Cl | 1.81 | 0.00 | 0.01 | oooo |
C-C-Cl | 109.00 | -1.86 | -1.62 | |||
C4H9Cl | 2-Chloro-2-methylpropane | C-Cl | 1.83 | 0.00 | 0.02 | oooo |
C-C-Cl | 111.70 | -5.77 | -5.95 | |||
BeC5H5Cl | Be(II)(Cp)Cl (JEFKIO) | Be-Cl | 1.87 | -0.04 | -0.05 | jj |
Be-C | 1.87 | 0.04 | 0.08 | |||
Cl-Be-C | 141.90 | -0.86 | -0.08 | |||
BeC5H5Cl | Cyclo C5H5 beryllium chloride | C-H | 1.09 | -0.02 | -0.01 | d |
Be-ring | 1.49 | -0.02 | 0.04 | |||
Be-Cl | 1.84 | -0.01 | -0.02 | |||
C6H5Cl | Chlorobenzene | C-Cl | 1.72 | -0.01 | 0.01 | oooo |
CNCl | Cyanogen Chloride | Cl-C | 1.63 | -0.01 | 0.00 | yyy |
C-N | 1.16 | -0.01 | -0.01 | |||
CNCl | Cyanogen chloride | C-Cl | 1.63 | -0.01 | 0.00 | oooo |
BeC12N3H27Cl | Be(II)N3Cl(+) (VALHEW) | Be-N | 1.75 | 0.00 | 0.03 | jj |
N-Be-N | 109.88 | -1.31 | -0.05 | |||
Be-Cl | 2.00 | -0.08 | -0.07 | |||
Cl-Be-N | 104.07 | 2.67 | -0.02 | |||
LiC21N3H27Cl | Li(I)N3Cl (GAJYAR) | Li-Cl | 2.32 | -0.06 | -0.01 | jj |
Li-N | 2.05 | 0.17 | 0.17 | |||
N-Li-Cl | 112.42 | -9.93 | -7.02 | |||
ClO | Chlorine monoxide | ClO | 1.55 | 0.02 | 0.04 | a |
LiClO | Lithium oxychloride | Li-O | 1.82 | -0.21 | -0.18 | a |
O-H | 1.73 | -0.11 | -0.08 | |||
Li-O-H | 115.00 | -5.12 | -7.66 | |||
LiH2ClO | LiCl.H2O | Li-O | 1.95 | 0.35 | 0.32 | m |
Li-Cl | 2.16 | -0.12 | -0.09 | |||
C2H3ClO | Acetyl chloride | C-Cl | 1.80 | -0.01 | 0.00 | oooo |
C-C-Cl | 111.60 | 0.28 | -0.95 | |||
NClO | NOCl | Cl-N | 1.95 | -0.16 | -0.18 | a |
N-O | 1.17 | -0.02 | -0.01 | |||
C-N-Cl | 114.00 | 1.01 | 4.66 | |||
NClO2 | NO2Cl | Cl-N | 1.83 | 0.00 | 0.00 | a |
N-O-Cl | 1.21 | 0.00 | 0.00 | |||
HClO4 | HOClO3 | Cl=O | 1.41 | 0.03 | 0.02 | yyy |
Cl-O(H) | 1.64 | -0.04 | -0.03 | |||
O-Cl-O(H) | 104.10 | -0.79 | -0.79 | |||
LiC8H20ClO4 | Li(I)O4Cl (CEJQIR) | Li-Cl | 2.39 | -0.21 | -0.16 | jj |
Li-O | 2.07 | 0.16 | 0.20 | |||
O-Li-Cl | 119.57 | -2.11 | -1.25 | |||
LiH10ClO5 | Li(+)(H2O)5.Cl | Li-O | 2.20 | 0.22 | 0.21 | m |
Li-Cl | 2.95 | -0.39 | -0.59 | |||
LiC8H20ClO8 | Li(I)O6 (FIVTEK) | Li-O | 2.34 | -0.41 | -0.29 | jj |
Li-O | 2.11 | 0.12 | 0.20 | |||
O-Li-O | 94.05 | 3.92 | 10.99 | |||
ClF | Chlorine fluoride | ClF | 1.63 | -0.03 | 0.01 | a |
CClOF | Carbonyl chloride fluoride | C=O | 1.17 | 0.01 | 0.01 | yyy |
C-Cl | 1.73 | -0.01 | 0.00 | |||
Cl-C-O | 127.50 | -0.66 | 0.54 | |||
C-F | 1.33 | -0.02 | 0.00 | |||
F-C-Cl | 108.80 | 1.27 | 3.37 | |||
ClO3F | ClO3F | ClF | 1.63 | -0.01 | -0.02 | a |
ClO | 1.46 | -0.03 | -0.04 | |||
OClF | 95.17 | 6.82 | 6.04 | |||
BClF2 | BClF2 | B-F | 1.31 | -0.01 | 0.00 | d |
B-Cl | 1.73 | -0.01 | 0.02 | |||
F-B-F | 118.10 | -1.36 | -4.62 | |||
CHClF2 | Chlorodifluoromethane | C-H | 1.09 | 0.03 | 0.02 | zzzz |
C-Cl | 1.74 | 0.04 | 0.05 | |||
Cl-C-H | 107.00 | 3.17 | 4.39 | |||
C-F | 1.35 | -0.02 | 0.00 | |||
F-C-Cl | 110.50 | -3.36 | -0.89 | |||
F-C-Cl-H | 120.00 | 4.44 | 4.08 | |||
ClF3 | Chlorine trifluoride | ClF | 1.60 | 0.01 | 0.03 | a |
ClF' | 1.70 | -0.01 | 0.00 | |||
FClF' | 87.50 | -1.40 | -2.86 | |||
ClF5 | Chlorine pentafluoride | Cl-F(ax) | 1.57 | 0.03 | 0.02 | oooo |
Cl-F(eq) | 1.67 | -0.02 | -0.03 | |||
F-Cl-F | 86.00 | 1.47 | 3.70 | |||
ClNe | Neon chloride anion | Ne-Cl | 3.80 | 0.70 | 0.67 | b |
NaCl | Sodium chloride | Na-Cl | 2.36 | 0.04 | -0.66 | a |
MgCl | Magnesium chloride | Mg-Cl | 2.20 | -0.10 | 0.03 | a |
MgClF | Magnesium chloride fluoride | Mg-F | 1.76 | -0.04 | 0.06 | hhhh |
Mg-Cl | 2.18 | -0.05 | -0.01 | |||
AlCl | Aluminum chloride | Al-Cl | 2.13 | -0.04 | -0.03 | a |
SiCl | Chlorosilylidyne | SiCl | 2.06 | 0.03 | 0.08 | a |
SiC3H9Cl | SiC3Cl (GUHHAS) | Si-C | 1.84 | 0.02 | 0.01 | jj |
C-Si-C | 111.86 | -1.81 | -0.43 | |||
Si-Cl | 2.09 | -0.07 | -0.04 | |||
CH3SCl | CH3SCl | C-S | 1.82 | -0.02 | -0.03 | m |
S-Cl | 2.09 | -0.05 | -0.04 | |||
Cl2 | Chlorine | ClCl | 1.99 | 0.00 | -0.01 | a |
Li2Cl2 | Lithium chloride dimer | Li-Cl | 2.31 | -0.10 | -0.06 | a |
Li-Cl-Li | 106.66 | -10.62 | -7.66 | |||
BeCl2 | Beryllium dichloride | Be-Cl | 1.77 | 0.04 | 0.02 | a |
BHCl2 | BHCl2 | B-Cl | 1.75 | -0.03 | -0.01 | m |
Cl-B-Cl | 121.30 | -0.35 | -5.59 | |||
B-H | 1.20 | -0.01 | -0.01 | |||
CH2Cl2 | Dichloromethane | C-Cl | 1.77 | -0.01 | -0.01 | aaaa |
Cl-C-Cl | 111.80 | -2.36 | -3.67 | |||
C-H | 1.10 | 0.00 | 0.01 | |||
C2H2Cl2 | cis-Dichloroethylene | C=C | 1.35 | -0.03 | -0.02 | oooo |
C-Cl | 1.72 | -0.01 | 0.00 | |||
C-C-Cl | 123.80 | -1.65 | -1.31 | |||
C2H4Cl2 | 1,1-Dichloroethane | C-Cl | 1.77 | 0.01 | 0.02 | oooo |
C-C-Cl | 111.00 | -1.29 | -0.69 | |||
C2H4Cl2 | trans-1,2-Dichloroethane | C-Cl | 1.79 | -0.01 | 0.00 | oooo |
C-C-Cl | 109.00 | -1.57 | -0.85 | |||
BeC4N2H6Cl2 | Be(II)Cl2N2 (MECYBC) | Be-Cl | 1.99 | -0.09 | -0.04 | jj |
Cl-Be-Cl | 116.86 | 6.94 | 12.86 | |||
Be-N | 1.73 | 0.01 | -0.02 | |||
BeC8N2H22Cl2 | Be(II)Cl2N2 (VALHAS) | Be-Cl | 2.01 | -0.08 | -0.05 | jj |
Cl-Be-Cl | 114.96 | 8.84 | 15.98 | |||
Be-N | 1.76 | 0.00 | 0.04 | |||
Cl2O | Cl2O | Cl-O | 1.70 | -0.03 | -0.01 | a |
Cl-O-Cl | 110.80 | 1.42 | 0.21 | |||
CCl2O | Carbonyl chloride | C-O | 1.17 | 0.01 | 0.02 | a |
C-Cl | 1.75 | -0.02 | -0.01 | |||
Cl-C-O | 124.35 | -0.56 | 0.69 | |||
BeC4H10Cl2O | Be(II)Cl2 (ETBECL) | Be-Cl | 1.96 | -0.10 | -0.09 | jj |
Cl-Be-Cl | 117.11 | 13.69 | 24.89 | |||
Be-O | 1.70 | -0.04 | -0.02 | |||
C2Cl2O2 | Oxalyl chloride | C-Cl | 1.74 | -0.01 | -0.01 | oooo |
C-C-Cl | 111.70 | 0.33 | -1.72 | |||
BeC8H20Cl2O2 | Be(II)Cl2O2 (ETBECL01) | Be-Cl | 1.98 | -0.07 | -0.05 | jj |
Cl-Be-Cl | 116.61 | 4.08 | 15.09 | |||
Be-O | 1.68 | 0.03 | 0.03 | |||
CCl2F2 | Dichlorodifluoromethane | C-Cl | 1.77 | -0.02 | 0.00 | a |
Cl-C-Cl | 108.50 | 3.92 | 0.40 | |||
C-F | 1.33 | -0.01 | 0.02 | |||
F-C-Cl | 109.83 | -0.27 | 1.38 | |||
Na2Cl2 | Sodium chloride, dimer | Na-Cl | 2.54 | 0.02 | 0.14 | gggg |
Cl-Na-Cl | 105.00 | -13.93 | -8.42 | |||
MgCl2 | Magnesium dichloride | Mg-Cl | 2.19 | -0.06 | 0.00 | iiii |
Cl-Mg-Cl | 180.00 | 0.00 | 0.00 | |||
MgC8H20Cl2O6 | Mg(II)O4Cl2 (CEXWUX10) | Mg-Cl | 2.53 | -0.25 | -0.13 | jj |
Mg-O | 2.05 | 0.12 | 0.07 | |||
O-Mg-Cl | 93.76 | -5.80 | -15.13 | |||
Mg2C18H30Cl2O2 | Mg(II)2(Cp)2Cl4O2 (LAKLEO) | Mg-Mg | 3.43 | -0.21 | -0.21 | jj |
Mg-O | 2.03 | 0.04 | -0.04 | |||
O-Mg-Mg | 98.16 | 12.17 | 3.89 | |||
Mg-C | 2.37 | -0.18 | -0.22 | |||
Mg-Cl | 2.42 | -0.08 | -0.03 | |||
SiCl2 | Dichlorosilylene | Si-Cl | 2.08 | -0.18 | -0.08 | g |
Cl-Si-Cl | 102.80 | 78.31 | 77.02 | |||
SCl2 | Sulfur dichloride | S-Cl | 2.02 | 0.01 | 0.01 | a |
Cl-S-Cl | 102.73 | 0.05 | 1.19 | |||
SCl2O | Thionyl chloride | S-O | 1.43 | 0.01 | 0.00 | g |
S-Cl | 2.07 | -0.01 | 0.01 | |||
Cl-S-O | 108.00 | 0.24 | 1.97 | |||
SCl2O2 | Sulfuryl chloride | S=O | 1.42 | 0.00 | -0.01 | g |
S-Cl | 2.01 | 0.02 | 0.05 | |||
O=S-Cl | 108.00 | -0.21 | -0.08 | |||
CPH3SCl2O | O-Methyldichlorothiophosphate | P=S | 1.92 | -0.03 | -0.04 | g |
P-Cl | 2.01 | -0.01 | 0.02 | |||
S=P-Cl | 115.90 | 3.13 | 3.91 | |||
P-O | 1.63 | -0.01 | 0.02 | |||
S=P-O | 115.20 | -4.69 | -3.84 | |||
O-C | 1.45 | -0.02 | 0.00 | |||
C-H | 1.11 | -0.01 | -0.02 | |||
CPH3SCl2O | S-Methyldichlorothiophosphate | P=O | 1.45 | 0.04 | 0.03 | g |
P-Cl | 2.02 | -0.02 | 0.01 | |||
O=P-Cl | 115.00 | -2.88 | -1.11 | |||
P-S | 2.10 | 0.01 | -0.01 | |||
O=P-S | 115.00 | 1.09 | -0.98 | |||
S-C | 1.83 | 0.01 | -0.02 | |||
C-H | 1.14 | -0.04 | -0.04 | |||
S2Cl2 | ClSSCl | S-Cl | 2.06 | -0.03 | -0.02 | a |
S-S | 1.93 | -0.05 | 0.02 | |||
Cl-S-S | 108.20 | 7.94 | 9.77 | |||
Li3Cl3 | Lithium chloride, trimer (guesse | Li-Cl-Li | 120.00 | -2.53 | -4.87 | aaaaa |
BCl3 | Boron trichloride | B-Cl | 1.74 | -0.02 | -0.01 | ppp |
CHCl3 | Chloroform | C-Cl | 1.78 | -0.03 | -0.03 | aaaa |
Cl-C-H | 107.50 | 2.08 | 2.78 | |||
BeC2NH7Cl3 | Be(II)Cl3N(-) (FASQUM) | Be-Cl | 2.03 | -0.08 | -0.03 | jj |
Cl-Br-Cl | 109.56 | 3.22 | 3.64 | |||
Be-N | 1.75 | 0.03 | 0.06 | |||
CCl3F | Trichlorofluoromethane | C-F | 1.33 | 0.00 | 0.03 | a |
C-Cl | 1.76 | -0.01 | 0.00 | |||
AlCl3 | Aluminum trichloride | Al-Cl | 2.06 | -0.06 | 0.00 | a |
AlC3NH9Cl3 | Al(III)Cl3N (CMAMAL01) | Al-Cl | 2.12 | -0.06 | -0.01 | jj |
Cl-Al-Cl | 111.90 | 3.81 | 3.38 | |||
Al-N | 1.95 | 0.13 | 0.00 | |||
AlC3NH9Cl3 | Trimethyamine-Aluminum trichlori | Al-N | 1.96 | 0.12 | -0.01 | ppp |
Al-Cl | 2.12 | -0.06 | 0.00 | |||
SiCH3Cl3 | Trichloromethylsilane | Si-C | 1.85 | 0.01 | -0.03 | g |
Si-Cl | 2.03 | -0.03 | -0.01 | |||
C-Si-Cl | 110.30 | -0.84 | -0.70 | |||
PCl3 | Phosphorus trichloride | P-Cl | 2.04 | 0.00 | -0.01 | a |
Cl-P-Cl | 100.27 | 0.83 | 0.28 | |||
PCl3O | Phosphorus oxychloride | P=O | 1.45 | 0.03 | 0.03 | oooo |
P-Cl | 1.99 | -0.01 | 0.01 | |||
O=P-Cl | 114.90 | -0.45 | 0.72 | |||
PSCl3 | Thiophosphoryl chloride | P=S | 1.89 | 0.02 | 0.02 | oooo |
P-Cl | 2.01 | 0.00 | 0.01 | |||
B2Cl4 | B2Cl4 | B-B | 1.75 | -0.12 | -0.12 | ppp |
B-Cl | 1.73 | -0.02 | -0.01 | |||
B4Cl4 | B4Cl4 | B-B | 1.70 | -0.04 | -0.03 | ppp |
B-Cl | 1.70 | -0.02 | 0.00 | |||
CCl4 | Carbon tetrachloride | C-Cl | 1.76 | -0.01 | -0.01 | aaaa |
C2Cl4 | Tetrachloroethylene | C-Cl | 1.72 | -0.03 | -0.02 | oooo |
C=C-Cl | 124.20 | -1.19 | -0.97 | |||
C6Cl4O2 | 2,3,5,6-Tetrachloro-1,4-benzoqui | C-Cl | 1.70 | -0.02 | -0.01 | oooo |
MgCl4 | Mg(II)Cl4(2-) (DUPCOG) | Mg-Cl | 2.33 | -0.02 | 0.05 | jj |
AlCl4 | Al(III)Cl4(-) (CALZUK) | Al-Cl | 2.12 | -0.03 | 0.01 | jj |
Al2C2H6Cl4 | Al(III)CCl3 (MALCLD) | Al-Al | 3.23 | -0.08 | 0.08 | jj |
Al-Cl | 2.25 | -0.04 | 0.01 | |||
Cl-Al-Al | 44.54 | 0.32 | -1.48 | |||
Al-C | 1.93 | 0.08 | -0.01 | |||
Al2C4N2H12Cl4 | Al(III)Cl2N2 (MADALC10) | Al-Al | 2.73 | 0.25 | 0.09 | jj |
Al-Cl | 2.12 | -0.06 | -0.01 | |||
Cl-Al-Al | 123.36 | -0.92 | -1.72 | |||
Al-N | 1.91 | 0.09 | 0.01 | |||
N-Al-Al | 44.35 | -2.67 | -1.57 | |||
SiCl4 | Silicon tetrachloride | Si-Cl | 2.02 | -0.02 | -0.02 | a |
SiC10N2H10Cl4 | SiCl4N2 (JEPCOW) | Si-Cl | 2.18 | -0.03 | -0.02 | jj |
Si-N | 1.98 | 0.01 | -0.02 | |||
Si2CNH5Cl4 | Si2Cl6H2N (GILQEX) | Si-Cl | 2.04 | -0.03 | -0.01 | jj |
Cl-Si-Cl | 106.24 | 1.29 | 3.46 | |||
Si-H | 1.47 | 0.00 | -0.03 | |||
Si-N | 1.70 | 0.06 | 0.04 | |||
PCl5 | Phosphorus pentachloride | P-Cl(ax) | 2.12 | 0.04 | 0.00 | oooo |
P-Cl(eq) | 2.02 | -0.02 | -0.01 | |||
Be2Cl6 | Be(II)2Cl6(2-) (EQUNUZ) | Be-Be | 2.83 | -0.08 | 0.14 | jj |
Be-Cl | 1.97 | -0.04 | 0.00 | |||
Cl-Be-Be | 121.67 | 1.21 | 1.96 | |||
Be-Cl(br) | 2.10 | -0.07 | 0.01 | |||
C2Cl6 | Hexachloroethane | C-C | 1.55 | -0.03 | 0.00 | a |
C-Cl | 1.74 | 0.02 | 0.01 | |||
Cl-C-C | 109.00 | 1.51 | 1.43 | |||
C6Cl6 | Hexachlorobenzene | C-Cl | 1.72 | -0.03 | -0.02 | oooo |
Al2Cl6 | Al2Cl6 | Al-Cl(br) | 2.24 | -0.02 | 0.01 | yyy |
Cl-Al-Cl | 87.00 | 1.99 | -0.64 | |||
Al-Cl(t) | 2.04 | -0.03 | 0.03 | |||
Cl-Al-Cl | 128.87 | -8.23 | -5.96 | |||
SCl6 | Sulfur hexachloride | S-Cl | 2.03 | 0.08 | 0.07 | ppp |
Si2C2Cl8 | Si2Cl6C2 (FAZKUM) | Si-Cl | 2.01 | -0.02 | -0.01 | jj |
Cl-Si-Cl | 109.91 | 1.07 | 2.22 | |||
Si-C | 1.87 | -0.03 | -0.01 | |||
LiAr | Argon lithium cation | Ar-Li | 2.52 | 0.01 | 0.00 | b |
FAr | Argon fluoride anion | Ar-F | 4.17 | -0.82 | -0.84 | b |
KH | Potassium hydride | K-H | 2.24 | 0.08 | -0.60 | cccc |
KHe | Helium potassium cation | He-K | 3.15 | 0.49 | -0.25 | b |
KCH3 | Potassium methyl | K-C | 2.63 | -0.27 | 0.09 | cccc |
KC5H5 | Potassium cyclopentadienide | K-C | 2.88 | -0.04 | 0.13 | ee |
KHO | Potassium hydroxide | K-H | 2.20 | 0.02 | 0.12 | gggg |
KH3O2 | KOH.H2O | K-O(H) | 2.32 | -0.08 | 0.01 | m |
K-O(H2) | 2.81 | 0.36 | 1.15 | |||
KH3O2 | KOH.H2O (for K -- OH2) | K-O(H2) | 2.81 | 0.35 | 1.18 | m |
KH4O2 | K(+)(H2O)2 | K-O | 2.72 | 0.13 | 0.17 | m |
KBO2 | KBO2 | K-O | 2.42 | -0.16 | -0.04 | g |
O-B | 1.27 | 0.01 | -0.01 | |||
K-O-B | 107.00 | 53.56 | 74.89 | |||
KH6O3 | K(+)(H2O)3 | K-O | 2.74 | 0.14 | 0.27 | m |
KH8O4 | K(+)(H2O)4 | K-O | 2.77 | 0.15 | 0.41 | m |
KH10O5 | K(+)(H2O)5 | K-O | 2.78 | 0.03 | 0.07 | m |
KCH5O5 | KHCO3.2H2O | K-O(CO2) | 2.80 | -0.13 | -0.09 | m |
K-O(H2) | 2.84 | 0.25 | 0.17 | |||
KNH4O5 | KNO3.2H2O | K-O(NO2) | 2.70 | -0.02 | 0.00 | m |
N-O | 1.30 | -0.03 | 0.00 | |||
N-O-K | 97.28 | 0.66 | 0.03 | |||
N=O | 1.30 | -0.03 | 0.00 | |||
K-O(H2) | 2.72 | 0.27 | 0.00 | |||
KC12H24O6 | K(+)-18-crown-6 (KEGXID) | K-O | 2.83 | 0.08 | 0.07 | jj |
KC12H24O6 | K(I)O6(+) (AQEPIV) | K-O | 2.90 | 0.01 | -0.01 | jj |
K-O | 2.78 | 0.14 | 0.12 | |||
O-K-O | 60.18 | 0.07 | -0.05 | |||
KC16NH28O6 | K(I)O6N (YAKWOX) | K-N | 2.71 | 0.54 | 0.18 | jj |
K-O | 2.95 | 0.04 | -0.02 | |||
O-K-N | 117.83 | 37.54 | -36.88 | |||
KC18N2H36O6 | K(I)O6N2(+) (GAZGIX) | K-N | 3.03 | -0.02 | -0.05 | jj |
K-O | 2.82 | 0.21 | 0.22 | |||
O-K-N | 60.79 | -0.29 | 0.11 | |||
KC20H31O7 | K(I)O7 (LEGXOK) | K-O | 2.53 | -0.13 | 0.05 | jj |
K-O | 2.85 | 0.12 | 0.15 | |||
O-K-O | 99.50 | 16.06 | 26.29 | |||
KF | Potassium fluoride | K-F | 2.19 | 0.04 | -0.30 | gggg |
KBF4 | KBF4 | B-F | 1.45 | -0.05 | -0.06 | m |
B-F | 1.37 | -0.04 | -0.03 | |||
K-F | 2.65 | -0.05 | -0.06 | |||
B-F-K | 83.54 | 3.01 | 2.55 | |||
KNe | Neon potassium cation | Ne-K | 2.89 | 0.02 | 0.05 | b |
KAlF4 | KAlF4 | K-F(br) | 2.51 | 0.13 | 0.04 | g |
F-Al(br) | 1.69 | -0.07 | -0.04 | |||
F(Br)-Al-F(t | 108.80 | 7.39 | 6.37 | |||
F(Br)-Al-F(B | 102.90 | -25.84 | -16.39 | |||
KC17N3H32SO5 | K(I)O5N3 (POZTCK) | K-O | 2.85 | 0.73 | 1.20 | jj |
K-N | 2.78 | -0.04 | 0.18 | |||
O-K-N | 156.91 | 58.03 | 23.06 | |||
KC16H33SO6 | K(I)O6S (RUXVAH) | K-S | 3.05 | 0.07 | 0.13 | jj |
K-O | 2.89 | 0.30 | 1.79 | |||
O-K-S | 122.86 | -10.30 | -56.72 | |||
KCl | Potassium chloride | K-Cl | 2.70 | 0.04 | 0.05 | gggg |
KH10ClO5 | K(+)(H2O)5.Cl | K-Cl | 3.13 | 0.00 | 0.00 | m |
KAr | Argon potassium cation | Ar-K | 3.58 | 0.00 | 0.03 | b |
K2 | Potassium, dimer | K-K | 3.90 | 1.18 | 0.44 | a |
K2O | K2O | K-O | 2.26 | -0.13 | -0.05 | gggg |
K2F2 | Potassium fluoride, dimer | K-F | 2.35 | 0.01 | 0.05 | gggg |
F-K-F | 84.70 | -2.32 | 9.54 | |||
K2S | Potassium sulfide | K-S | 2.86 | -0.01 | 0.03 | m |
K-S-K | 130.61 | 29.54 | 0.11 | |||
K2Cl2 | Potassium chloride, dimer | K-Cl | 2.95 | -0.05 | -0.05 | gggg |
Cl-K-Cl | 96.00 | -8.28 | 6.93 | |||
CaH | Calcium hydride (CaH) | Ca-H | 2.00 | -0.12 | -0.01 | cccc |
CaNH2 | Calcium monoamide | Ca-N | 2.13 | 0.06 | -0.13 | g |
CaC2N2 | Calcium cyanide | Ca-C | 2.38 | -0.08 | -0.97 | bbbbb |
CaC2N2 | Calcium isocyanide | Ca-N | 2.38 | -0.28 | -0.42 | bbbbb |
CaN6H18 | Ca(II)N6(2+) (QAKGAL) | Ca-N | 2.46 | 0.22 | 0.01 | jj |
CaC6N6H24 | Calcium trisethylenediamine | Ca-N | 2.58 | 0.02 | -0.15 | m |
CaO | Calcium oxide | Ca-O | 1.82 | 0.02 | 0.24 | a |
CaHO | Calcium monohydroxide | Ca-O | 1.98 | -0.11 | 0.05 | g |
CaH2O2 | Calcium hydroxide | Ca-O | 2.04 | -0.17 | -0.01 | ffff |
CaC16H22O2 | Ca(II)(Cp)2O2 (TEYYIF) | Ca-O | 2.41 | -0.16 | 1.85 | jj |
O-Ca-O | 88.39 | 10.73 | -30.78 | |||
Ca-C | 2.69 | 0.15 | 0.85 | |||
CaC16H24O2 | Ca(II)(Cp)2O2 (SEHPEA) | Ca-O | 2.40 | -0.15 | 1.73 | jj |
O-Ca-O | 68.72 | 6.47 | -19.58 | |||
Ca-C | 2.67 | 0.06 | -0.04 | |||
CaC8H10O4 | Ca(II)O2 (TASFOI) | Ca-O | 2.30 | -0.17 | -0.08 | jj |
O-Ca-O | 103.14 | 34.43 | 35.50 | |||
CaH10O6 | Ca(OH)2.(H2O)4 | Ca-O(H2) | 2.49 | 0.10 | -0.05 | m |
Ca-O(H) | 2.31 | 0.01 | -0.02 | |||
CaH11O6 | Ca(++)(H2O)5.OH | Ca-O(H2) | 2.45 | -0.03 | -0.06 | m |
Ca-O(H) | 2.17 | -0.20 | 0.01 | |||
CaH12O6 | Ca(II)(H2O)6(2+) (BIHNIQ) | Ca-O | 2.32 | 0.02 | 0.06 | jj |
CaC10H18O6 | Ca(II)O6 (BOLTIF) | Ca-O | 2.34 | -0.28 | -0.07 | jj |
O-Ca-O | 76.21 | 15.97 | 4.59 | |||
CaC18N2H38O7 | Ca(II)O7N2(2+) (CACRPB) | Ca-N | 2.72 | -0.10 | 0.00 | jj |
Ca-O | 2.42 | 0.54 | -0.03 | |||
O-Ca-N | 85.80 | 15.78 | 5.93 | |||
Ca-O | 2.51 | -0.10 | 0.39 | |||
CaC10N2H12O8 | Ca(++)(Edta) | Ca-N | 2.55 | -0.02 | -0.13 | m |
Ca-O | 2.55 | -0.03 | -0.13 | |||
CaC10N4H14O8 | Ca(II)O6N2 (LINYAI) | Ca-O | 2.46 | -0.37 | -0.14 | jj |
Ca-N | 2.61 | -0.11 | -0.31 | |||
O-Ca-N | 64.15 | 7.32 | 7.37 | |||
Ca-O | 2.51 | 0.01 | -0.06 | |||
CaC4N2H12O10 | Ca(II)O8 (GEBPAE) | Ca-O | 2.44 | -0.30 | -0.16 | jj |
Ca-O | 2.51 | 0.03 | -0.08 | |||
O-Ca-O | 104.19 | 14.23 | 12.05 | |||
CaC6H3O12 | Calcium hydrogen trisoxalate | Ca-O | 2.29 | -0.19 | -0.04 | m |
Ca-O | 2.52 | -0.28 | -0.17 | |||
CaC16N2H32O12 | Ca(II)O10 (DUJJOH) | Ca-O | 2.58 | -0.36 | -0.23 | jj |
Ca-O | 2.72 | -0.28 | -0.27 | |||
O-Ca-O | 68.88 | 14.97 | 7.14 | |||
Ca-N | 3.00 | -0.33 | -0.28 | |||
CaC10H20O14 | Ca(II)O8 (CAARAB) | Ca-O | 2.47 | -0.23 | -0.10 | jj |
O-Ca-O | 65.17 | 10.10 | 2.19 | |||
CaF | Calcium monofluoride | Ca-F | 1.95 | -0.10 | 0.01 | ccccc |
CaH10O5F | Ca(++)(H2O)5.F | Ca-O | 2.45 | -0.07 | -0.06 | m |
Ca-F | 2.10 | -0.20 | -0.10 | |||
CaF2 | Calcium difluoride | Ca-F | 1.98 | -0.11 | 0.00 | ddddd |
CaS | Calcium sulfide | Ca-S | 2.32 | -0.16 | -0.08 | a |
CaH4SO6 | CaSO4.(H2O)2 | Ca-S | 2.59 | -0.19 | 0.01 | m |
CaH4S2 | Ca(++)(H2S)2 | Ca-S | 2.85 | -0.40 | 1.35 | m |
CaC22N6H18S2O | Ca(II)N6O (BUKZUC) | Ca-N | 2.40 | -0.04 | -0.34 | jj |
Ca-O | 2.43 | 0.11 | 0.02 | |||
O-Ca-N | 87.24 | -12.76 | 5.77 | |||
Ca-N | 2.54 | 0.07 | -0.24 | |||
CaCl | Calcium monochloride | Ca-Cl | 2.44 | 0.01 | 0.05 | eeeee |
CaH10ClO5 | Ca(++)(H2O)5.Cl | Ca-O | 2.43 | -0.07 | -0.04 | m |
Ca-Cl | 2.56 | -0.07 | 0.05 | |||
CaCl2 | Calcium dichloride | Ca-Cl | 2.48 | -0.08 | 0.00 | iiii |
CaH4Cl4O2 | Ca(II)Cl4O2(2-) (DILXOL) | Ca-Cl | 2.75 | -0.11 | -0.10 | jj |
Cl-Ca-Cl | 97.22 | 40.50 | 29.32 | |||
Ca-O | 2.33 | 0.21 | 0.04 | |||
Ca2C12H28Cl2O1 | Ca(II)2O12Cl2(2+) (NADQEP) | Ca-Ca | 4.31 | -0.65 | -0.35 | jj |
Ca-O | 2.49 | -0.25 | -0.11 | |||
O-Ca-Ca | 32.07 | 2.79 | 3.10 | |||
Ca-Cl | 2.73 | -0.01 | 0.18 | |||
Ca-O | 2.38 | 0.02 | -0.02 | |||
ScC3H9 | Trimethyl scandium | Sc-C | 2.20 | 0.05 | 0.03 | m |
ScC15H15 | Tricyclopentadienyl scandium | Sc-C | 2.64 | 1.07 | -0.07 | m |
ScC21H33 | Sc(III)Cp2Me (FEDSUC) | Sc-C(C4) | 2.48 | 0.47 | 0.04 | jj |
Sc-C(H3) | 2.24 | 0.00 | 0.01 | |||
C-Sc-C | 126.33 | -11.58 | -2.76 | |||
ScC25H41 | Sc(III)C11 (BEBRUW) | Sc-C(C4) | 2.50 | 1.12 | 0.05 | jj |
Sc-C(C) | 2.29 | -0.02 | -0.01 | |||
C-Sc-C | 89.66 | -10.37 | 6.48 | |||
ScC37N4H47 | Sc(III)N4C (LAXCES) | Sc-N | 2.15 | 0.05 | 0.00 | jj |
N-Sc-N' | 84.85 | 0.02 | 2.27 | |||
Sc-C(H3) | 2.25 | 0.02 | -0.02 | |||
C-Sc-N | 107.55 | 2.93 | -2.90 | |||
ScC41N4H49 | Sc(III)N4Cp (SIMFAV) | Sc-N | 2.18 | 0.01 | -0.01 | jj |
N-Sc-N' | 82.14 | 2.16 | 2.00 | |||
Sc-C(C4) | 2.48 | -0.12 | 0.09 | |||
ScN6H18 | Sc(II)(NH3)6 | Sc-N | 2.42 | 0.03 | -0.12 | m |
ScC6N6 | Sc(III)(CN)6 | Sc-C | 2.39 | 0.05 | -0.10 | m |
ScO | Scandium monoxide | Sc-O | 1.67 | -0.01 | -0.01 | fffff |
ScH12O6 | Sc(III)(H2O)6 | Sc-O | 2.15 | 0.12 | 0.02 | m |
ScH12O6 | Sc(II)(H2O)6 | Sc-O | 2.28 | 0.21 | -0.21 | m |
ScC15H21O6 | Sc(III)(Acac)3 (ACACSC) | Sc-O | 2.08 | 0.05 | 0.03 | jj |
O-Sc-O | 81.52 | 3.44 | 7.11 | |||
ScC28H21O8 | Sc(III)O6 (HTROPS01) | Sc-O(H) | 2.26 | 1.23 | 0.11 | jj |
Sc-O(C) | 2.21 | 0.80 | 0.05 | |||
O-Sc-O | 67.78 | -19.74 | 2.88 | |||
Sc-O' | 2.17 | -0.04 | -0.01 | |||
ScC4N8H12O8 | Sc(III)O4N4(-) (HYZCSC) | Sc-O | 2.17 | -0.02 | 0.02 | jj |
Sc-N | 2.34 | 0.16 | -0.06 | |||
O-Sc-N | 68.82 | 0.19 | 5.48 | |||
ScH18O9 | Sc(III)O6(3+) (NINMIG) | Sc-O(3) | 2.49 | 1.27 | 1.44 | jj |
Sc-O'(6) | 2.17 | 0.14 | 0.04 | |||
O-Sc-O | 136.83 | 34.32 | 35.85 | |||
ScC15N6H11O9 | Sc(III)O6N3 (DITFOB) | Sc-N | 2.31 | 0.13 | -0.04 | jj |
Sc-N' | 2.27 | 0.17 | -0.02 | |||
N-Sc-N' | 70.07 | -2.69 | 2.23 | |||
Sc-O | 2.48 | 0.61 | -0.16 | |||
ScC10N2H16O10 | Sc(III)(EDTA)(-) (BEQNEQ) | Sc-O(C) | 2.15 | -0.02 | 0.02 | jj |
Sc-O(H2) | 2.25 | 0.36 | 0.00 | |||
O-Sc-O | 76.54 | -12.31 | -5.92 | |||
Sc-N | 2.46 | 0.11 | -0.15 | |||
N-Sc-O | 76.44 | -5.97 | 0.01 | |||
ScN3H4O11 | Sc(III)O8 (SEZFOS) | Sc-O(NO2) | 2.25 | 0.62 | 0.00 | jj |
Sc-O(H2) | 2.14 | 0.16 | 0.06 | |||
O-Sc-O | 78.42 | -23.89 | -10.28 | |||
ScN3H6O12 | Sc(III)O9 (JAKVOG) | Sc-O(NO2) | 2.30 | 0.04 | -0.06 | jj |
Sc-O(H2) | 2.23 | -0.17 | 0.01 | |||
O-Sc-O | 123.08 | -30.34 | 1.92 | |||
ScC12N6H12O18 | Sc(III)O6(+) (YECNEZ) | Sc-O(C) | 2.02 | 0.06 | 0.11 | jj |
Sc-O(H2) | 2.12 | 0.12 | 0.10 | |||
O-Sc-O | 88.24 | -8.97 | -18.67 | |||
ScF | Scandium(I) fluoride | Sc-F | 1.82 | 0.22 | -0.03 | m |
ScOF | Scandium(III) oxide fluoride | Sc=O | 1.70 | -0.03 | -0.02 | m |
Sc-F | 1.90 | 0.11 | -0.04 | |||
O=Sc-F | 117.28 | 62.92 | -8.34 | |||
ScF3 | Scandium(III) trifluoride | Sc-F | 1.85 | 0.16 | 0.01 | m |
ScC2H7S | Dimethyl scandium(III) thiol | Sc-S | 2.43 | 0.00 | 2.08 | m |
ScC6N6S6 | Sc(III)N6(3-) (BUQMOP) | Sc-N | 2.19 | 0.08 | 0.03 | jj |
ScCl | Scandium(I) chloride | Sc-Cl | 2.25 | 0.18 | -0.04 | m |
ScClO | Scandium(III) oxide chloride | Sc=O | 1.69 | -0.03 | -0.02 | m |
Sc-Cl | 2.36 | -0.02 | -0.02 | |||
O=Sc-Cl | 120.90 | 59.13 | -12.52 | |||
ScC12NH23ClO5 | Sc(III)ClO5N(2+) (TUVXOX) | Sc-Cl | 2.36 | 0.05 | 0.03 | jj |
Sc-O | 2.13 | 0.17 | 0.13 | |||
O-Sc-Cl | 93.77 | 0.33 | 6.10 | |||
Sc-N | 2.27 | -0.05 | -0.03 | |||
ScC10H20Cl2O5 | Sc(III)O5Cl2(+) (WATJAC) | Sc-Cl | 2.43 | -0.04 | -0.01 | jj |
Sc-O | 89.87 | -3.83 | -9.02 | |||
O-Sc-Cl | -180.00 | 4.49 | 0.70 | |||
ScCl3 | Scandium(III) trichloride | Sc-Cl | 2.29 | 0.07 | 0.05 | m |
ScC9N3H21Cl3 | Sc(III)N3Cl3 (NEZWEU) | Sc-Cl | 2.41 | 0.04 | 0.06 | jj |
Cl-Sc-Cl | 98.47 | 8.61 | 6.06 | |||
Sc-N | 2.34 | 0.09 | -0.03 | |||
N-Sc-Cl | 164.44 | -9.20 | -4.13 | |||
ScC6NH13Cl3O2 | Sc(III)NCl3O2 (CORLAW) | Sc-Cl | 2.39 | 0.05 | 0.03 | jj |
Cl-Sc-Cl | 96.87 | 12.35 | 9.80 | |||
Sc-O | 2.21 | 0.32 | 0.10 | |||
Cl-Sc-O | 161.58 | -9.95 | 0.81 | |||
ScH6Cl3O3 | Sc(III)Cl3O3 (TUVYAK) | Sc-Cl | 2.44 | -0.03 | -0.03 | jj |
Cl-Sc-Cl | 91.86 | 19.14 | 21.67 | |||
Sc-O | 2.18 | 0.21 | 0.00 | |||
O-Sc-Cl | 88.14 | -14.80 | -9.19 | |||
ScC6H14Cl3O3 | Sc(III)O3Cl3 (CORNIG) | Sc-Cl | 2.37 | 0.04 | 0.04 | jj |
Cl-Sc-Cl | 95.20 | 17.08 | 10.33 | |||
Sc-O | 2.24 | 0.43 | 0.10 | |||
O-Sc-Cl | 88.81 | -10.25 | 3.03 | |||
Sc-O' | 2.17 | 0.25 | 0.10 | |||
Sc2 | Scandium, dimer | Sc-Sc | 2.31 | 0.71 | 0.06 | m |
Sc2C42H60 | Sc(III)2Cp4C2 (SIZNIY) | Sc-C(C-Sc) | 2.19 | 0.03 | -0.03 | jj |
Sc-C(C4) | 2.48 | 0.46 | 0.06 | |||
Sc2N4H10O18 | Sc(III)2O14 (TUVYEO) | Sc-Sc | 3.33 | 0.23 | 0.50 | jj |
Sc-O(NO2) | 2.35 | -0.04 | -0.10 | |||
O-Sc-Sc | 114.75 | 2.83 | 7.63 | |||
Sc-O(H2O) | 2.15 | 0.44 | 0.12 | |||
Sc-O(H) | 2.04 | 0.14 | 0.12 | |||
Sc2F4 | Sc2F4 | Sc-Sc | 3.25 | -0.21 | 0.06 | m |
Sc-F | 1.85 | 0.15 | -0.03 | |||
Sc-Sc-F | 114.57 | 0.59 | -6.40 | |||
Sc2C20H20Cl2 | Sc(III)2Cp4Cl2 (DCCPSC) | Sc-Sc | 3.92 | 0.33 | 0.05 | jj |
Sc-Cl | 2.56 | 0.08 | 0.02 | |||
Cl-Sc-Sc | 40.21 | -3.98 | -0.38 | |||
Sc-C | 2.46 | -0.18 | 0.10 | |||
Sc3C30H30F3 | Sc(III)3Cp6F3 (DOFGAG) | Sc-Sc | 3.98 | 0.28 | 0.00 | jj |
Sc-F | 2.04 | 0.15 | 0.00 | |||
F-Sc-Sc | 13.25 | 0.09 | -0.44 | |||
Sc-C | 2.42 | -0.13 | 0.12 | |||
TiH4 | TiH4 | Ti-H | 1.73 | 0.01 | -0.37 | m |
TiC20H16 | Ti(IV)C14 (LIKRAY) | Ti-C(Cp) | 2.37 | 0.05 | 0.12 | jj |
TiC24H38 | Ti(IV)C13 (KORFIG) | Ti-C(H2) | 2.14 | 0.00 | -0.02 | jj |
Ti-C(C2) | 2.07 | 0.08 | 0.07 | |||
C-Ti-C | 75.19 | 2.34 | 4.77 | |||
Ti-C(Cp) | 2.46 | -0.01 | 0.10 | |||
TiN4H8 | Ti(NH2)4 | Ti-N | 1.91 | 0.01 | -0.01 | ggggg |
TiC4N4H16 | Ti(NHMe)4 | Ti-N | 1.92 | 0.00 | -0.03 | hhhhh |
TiN6H18 | Ti(II)(NH3)6 | Ti-N | 2.30 | 0.04 | 0.07 | m |
TiH12O6 | Ti(II)(H2O)6 | Ti-O | 2.16 | 0.05 | 0.06 | m |
Ti-O' | 2.27 | -0.09 | -0.05 | |||
TiF | Titanium(I) fluoride | Ti-F | 1.80 | -0.10 | -0.03 | m |
TiOF2 | Titanium(IV) oxide difluoride | Ti-F | 1.80 | -0.09 | 0.01 | m |
Ti=O | 1.62 | 0.07 | 0.00 | |||
TiH8O4F2 | Ti(III)F2(H2O)4 (+) (SIXXAY) | Ti-F | 1.83 | -0.10 | -0.01 | jj |
Ti-O | 2.09 | 0.15 | 0.13 | |||
TiF4 | TiF4 | Ti-F | 1.80 | -0.09 | 0.00 | a |
TiF6 | Ti(IV)F6(2-) (KOYXOL) | Ti-F | 1.90 | -0.07 | 0.01 | jj |
TiF6 | Titanium(IV) hexafluoride | Ti-F | 1.92 | -0.09 | 0.00 | hhhhh |
TiSi4C16N4H44 | Ti(IV)N4 (VIRLAJ) | Ti-Si | 3.31 | 0.08 | -0.26 | jj |
Si-Ti-Si | 137.45 | -6.53 | 2.67 | |||
Ti-N | 1.91 | -0.01 | 0.12 | |||
N-Ti-N | 91.63 | 1.26 | -11.32 | |||
TiCl | Titanium(I) chloride | Ti-Cl | 2.21 | -0.10 | -0.12 | m |
TiC13H11Cl | Ti(IV)ClC14 (RIRWUK) | Ti-Cl | 2.51 | -0.28 | -0.31 | jj |
To-C(Cp) | 2.39 | 0.00 | 0.02 | |||
C-Ti-C | 79.43 | 4.91 | 23.49 | |||
Ti-C(C6) | 2.49 | 0.67 | 0.19 | |||
TiN3H6Cl | TiCl(NH2)3 | Ti-Cl | 2.26 | -0.02 | 0.03 | ggggg |
Ti-N | 1.89 | 0.01 | -0.03 | |||
Cl-Ti-N | 111.85 | 0.44 | -7.06 | |||
TiC13PH19Cl | Ti(III)Cp2ClP (DEWXEI) | Ti-Cl | 2.48 | -0.10 | -0.07 | jj |
Ti-P | 2.60 | 0.03 | 0.00 | |||
P-Ti-Cl | 80.44 | -0.82 | 10.00 | |||
Ti-C | 1.84 | 0.02 | 0.06 | |||
TiC6H9S6Cl | Ti(IV)S6Cl (CSACTI) | Ti-Cl | 2.25 | -0.04 | -0.05 | jj |
Ti-S | 2.57 | -0.06 | 0.02 | |||
Cl-Ti-S | 97.97 | 2.39 | 1.05 | |||
TiC10H10Cl2 | Bicyclopentadienyl titanium dich | Ti-Cl | 2.36 | -0.06 | -0.06 | m |
Ti-C | 2.45 | -0.04 | 0.04 | |||
TiC10H10Cl2 | Ti(IV)Cp2Cl2 (CDCPTI) | Ti-Cl | 2.35 | -0.06 | -0.05 | jj |
Cl-Ti-Cl | 95.66 | -1.74 | 5.68 | |||
Ti-C | 2.39 | -0.02 | 0.03 | |||
TiC14H18Cl2 | Ti(IV)Cl2Cp2 (BOZPIP) | Ti-Cl | 2.37 | -0.07 | -0.06 | jj |
Ti-C | 2.42 | -0.01 | 0.07 | |||
Cl-Ti-Cl | 93.33 | 0.47 | 7.31 | |||
TiN2H4Cl2 | TiCl2(NH2)2 | Ti-N | 1.87 | 0.01 | 0.00 | ggggg |
Ti-Cl | 2.23 | 0.00 | -0.01 | |||
N-Ti-Cl | 109.00 | 1.37 | 0.07 | |||
TiCl2O | Titanium(IV) oxide dichloride | Ti-Cl | 2.23 | -0.06 | -0.04 | m |
Ti=O | 1.62 | 0.08 | -0.01 | |||
TiC16N2H14Cl2O | Ti(IV)Cl2O2N2 (CESALT) | Ti-Cl | 2.35 | -0.07 | -0.03 | jj |
Ti-N | 2.14 | 0.02 | 0.15 | |||
N-Ti-Cl | 85.62 | 2.56 | 0.59 | |||
Ti-O | 1.83 | 0.10 | 0.06 | |||
O-Ti-Cl | 90.14 | 0.59 | 1.76 | |||
TiCH3Cl3 | Methyl titanium(IV) trichloride | Ti-C | 2.04 | 0.05 | -0.08 | m |
Ti-Cl | 2.21 | -0.03 | -0.04 | |||
TiC5H5Cl3 | TiCpCl3 (CEHPIO) | Ti-Cl | 2.20 | 0.01 | 0.00 | jj |
Cl-Ti-Cl | 102.20 | -1.39 | 2.16 | |||
Ti-C | 2.33 | 0.02 | 0.12 | |||
TiNH2Cl3 | TiCl3NH2 | Ti-N | 1.85 | 0.02 | 0.02 | ggggg |
Ti-Cl | 2.21 | 0.03 | 0.02 | |||
Ti-Cl | 2.19 | 0.00 | -0.02 | |||
N-Ti-Cl | 107.24 | 18.13 | 17.93 | |||
TiC15N3H19Cl3 | Ti(III)N3Cl3 (CPMATI) | Ti-Cl | 2.29 | -0.06 | -0.07 | jj |
Cl-Ti-Cl | 85.81 | 6.90 | 9.72 | |||
Ti-N | 2.27 | -0.02 | -0.01 | |||
N-Ti-Cl | 107.64 | -3.42 | -1.36 | |||
Ti-N' | 2.21 | 0.10 | 0.23 | |||
TiC6H14Cl3O3 | Ti(III)Cl3O3 (TCXNTI) | Ti-Cl | 2.34 | -0.13 | -0.13 | jj |
Ti-Cl' | 2.33 | -0.05 | -0.09 | |||
Cl-Ti-Cl' | 98.05 | 16.28 | 15.90 | |||
Ti-O | 2.12 | 0.22 | 0.26 | |||
TiC8PH14Cl3 | Ti(IV)Cl3PCp (LEFCUU) | Ti-Cl | 2.33 | -0.06 | -0.08 | jj |
Cl-Ti-Cl | 87.19 | -1.23 | 0.34 | |||
Ti-P | 2.60 | 0.05 | 0.05 | |||
Ti-C | 2.34 | 0.04 | 0.12 | |||
TiC8P2H21Cl3 | Ti(IV)CHClP (BIXFUJ10) | Ti-Cl | 2.41 | -0.07 | -0.02 | jj |
Ti-Cl' | 2.31 | -0.04 | 0.06 | |||
Ti-P | 156.77 | 4.20 | 4.98 | |||
P-Ti-Cl | 91.31 | -7.52 | -2.69 | |||
Ti-C | 128.34 | -6.18 | -3.72 | |||
TiCl4 | Titanium tetrachloride | Ti-Cl | 2.18 | 0.01 | -0.01 | a |
TiC5H5Cl4 | Ti(IV)Cl4Cp(-) (ICESEO) | Ti-Cl | 2.35 | 0.00 | 0.00 | jj |
Cl-Ti-Cl | 83.98 | -0.66 | 0.44 | |||
Ti-C | 2.35 | 0.05 | 0.12 | |||
TiNH3Cl4 | TiCl4(NH3) | Ti-Cl(ax) | 2.21 | -0.01 | -0.04 | ggggg |
Ti-Cl | 2.22 | 0.01 | 0.01 | |||
Ti-N | 2.29 | 0.10 | 0.13 | |||
TiN2H6Cl4 | TiCl4(NH3)2 trans | Ti-N | 2.21 | 0.08 | 0.11 | ggggg |
Ti-Cl | 2.30 | -0.03 | -0.02 | |||
TiC4N2H6Cl4 | Ti(IV)Cl4N2 (DIFWAQ) | Ti-Cl | 2.28 | 0.03 | 0.06 | jj |
Cl-Ti-Cl | 165.00 | -4.28 | -17.68 | |||
Ti-Cl' | 2.21 | 0.03 | 0.01 | |||
Cl'-Ti-Cl | 95.25 | 0.84 | 4.83 | |||
Ti-N | 2.25 | -0.16 | -0.01 | |||
TiC10N2H10Cl4 | Ti(IV)Cl4N2 (GAMGAC) | Ti-Cl | 2.29 | -0.01 | 0.00 | jj |
Ti-N | 2.20 | -0.02 | 0.05 | |||
TiC4H10Cl4O2 | Ti(IV)Cl4O2 (BOMFAK) | Ti-Cl | 2.23 | 0.00 | -0.03 | jj |
Cl-Ti-Cl | 93.48 | 4.46 | 8.31 | |||
Ti-O | 2.17 | 0.15 | 0.29 | |||
TiSCl4 | Ti(IV)Cl4S(=) (GERHAM) | Ti-Cl | 2.37 | 0.01 | 0.03 | jj |
Ti-S | 2.11 | 0.07 | 0.09 | |||
Cl-Ti-S | 105.19 | 1.19 | 2.70 | |||
TiCl6 | Ti(IV)Cl6(2-) (BARMAJ) | Ti-Cl | 2.33 | 0.02 | 0.06 | jj |
TiAl2C6H6Cl8 | Ti(II)(C6H6)Cl4 (BELYIA01) | Ti-Al | 3.43 | -0.04 | 0.02 | jj |
Ti2 | Titanium, dimer | Ti-Ti | 1.97 | 1.05 | 0.18 | rrr |
Ti2C10H10Cl4O | Ti(IV)2OCl4Cp2 (CYTIDC) | Ti-O | 1.73 | 0.14 | 0.12 | jj |
Ti-Cl | 2.28 | -0.06 | -0.08 | |||
O-Ti-Cl | 104.04 | -3.09 | 0.37 | |||
Ti-C | 2.26 | 0.08 | 0.20 | |||
Ti2C8H20Cl4O4 | Cl2(C2H5O)Ti-(C2H5O)2-TiCl2(C2H5 | Ti-O(ter) | 1.77 | 0.05 | 0.01 | ppp |
Ti-O(Br) | 1.96 | 0.16 | 0.08 | |||
Ti-Cl | 2.20 | 0.05 | 0.05 | |||
Ti2C10H20Cl6O6 | Ti(IV)2O6Cl6 (YARSOZ) r | Ti-Ti | 3.69 | 0.11 | 0.06 | jj |
Ti-Cl | 2.44 | -0.16 | -0.06 | |||
Ti-Cl | 2.33 | 0.02 | 0.05 | |||
Cl-Ti-Ti | 89.74 | -2.93 | -8.53 | |||
Ti-Cl | 174.90 | 3.47 | 3.10 | |||
Ti-O | 177.03 | 0.55 | -0.80 | |||
Ti2C12P4H36Cl6 | Ti(III)2Cl6(PMe3)3 (LETMIG) | Ti-Ti | 3.74 | -0.30 | -0.35 | jj |
Ti-Cl(br) | 2.46 | -0.01 | -0.07 | |||
Cl-Ti-Ti | 41.54 | 2.35 | 8.97 | |||
Ti-Cl(t) | 2.31 | -0.03 | 0.10 | |||
Cl-Ti-Ti | 96.23 | 0.79 | 1.11 | |||
Ti-Cl(t') | 2.32 | -0.11 | -0.05 | |||
Ti-Cl(t') | 2.60 | 0.02 | 0.07 | |||
Ti-P | 2.67 | -0.05 | 0.00 | |||
Ti2C4N2H6Cl8 | Ti(IV)2Cl9(MeCN)2 (MALYAZ) r | Ti-Cl | 2.48 | 0.00 | 0.08 | jj |
Ti-Cl(t) | 2.21 | 0.02 | 0.00 | |||
Cl-Ti-Cl | 90.12 | -0.56 | -4.24 | |||
Ti-N | 2.19 | -0.13 | -0.02 | |||
Ti2C8H16Cl8O2 | Ti(IV)2Cl8O2 (GEXSAD) | Ti-Cl(br) | 2.52 | -0.06 | 0.04 | jj |
Ti-Cl(t) | 2.21 | 0.02 | 0.03 | |||
Cl-Ti-Cl | 169.91 | -0.60 | -7.68 | |||
Ti-O | 2.23 | 0.02 | -0.02 | |||
Ti2C2N2H6Cl8O4 | Ti(IV)2Cl8O2 (CLNMTI) | Ti-Cl(t) | 2.20 | 0.06 | 0.03 | jj |
Ti-Cl(t') | 2.20 | 0.03 | 0.02 | |||
Cl-Ti-Cl | 98.22 | 0.51 | 7.88 | |||
Ti-Cl(br) | 2.47 | -0.02 | 0.06 | |||
Ti-O | 2.20 | 0.00 | 0.08 | |||
Ti2Cl9 | Ti2Cl9, anion | Ti-Cl(br) | 2.49 | 0.01 | 0.06 | ppp |
Ti-Cl(ter) | 2.23 | 0.01 | 0.01 | |||
VC10H10 | Bicyclopentadienyl vanadium | V-C | 2.28 | 0.01 | 0.07 | g |
VC10H10 | V(Cp)2 (CPNDYV) | V-C | 2.24 | 0.07 | 0.12 | jj |
VC12H12 | VC12 (CPLHLV01) | V-C(cp) | 2.25 | 0.02 | 0.11 | jj |
V-C(C6) | 2.18 | 0.00 | 0.18 | |||
VC14H22 | VC10 (COGXOL) | V-C1 | 2.20 | -0.01 | 0.11 | jj |
V-C2 | 2.24 | 0.00 | 0.23 | |||
C-V-C | 161.98 | -9.37 | 15.20 | |||
V-C3 | 2.24 | -0.04 | 0.13 | |||
VC5N5 | Vanadium(V) pentacyanide | V-C | 1.97 | 0.01 | 0.08 | m |
VN6H18 | V(II)(NH3)6 | V-N | 2.27 | 0.16 | 0.00 | m |
VC12N6H18 | V(II)N6(2+) (BEQQIX) | V-N | 2.11 | 0.02 | -0.03 | jj |
N-C | 1.12 | 0.05 | 0.04 | |||
C-C | 1.45 | -0.02 | -0.02 | |||
VC30N6H24 | V(0)N6 (DPYRDV) | V-N | 2.10 | 0.05 | -0.03 | jj |
V-N | 2.10 | 0.07 | 0.05 | |||
V-N | 2.10 | 0.08 | 0.03 | |||
V-N | 2.10 | 0.07 | 0.03 | |||
V-N | 2.10 | 0.07 | 0.04 | |||
N-V-N | 79.81 | -2.86 | -0.09 | |||
V-N | 2.10 | 0.05 | -0.04 | |||
VO | Vanadium(II) oxide | V-O | 1.59 | 0.02 | -0.04 | cccc |
VC11H12O | VC11O (BEYRIG) | V-O | 1.96 | -0.03 | -0.30 | jj |
V-C(cp) | 2.26 | -0.01 | 0.18 | |||
V-C(O) | 2.09 | 0.13 | 0.88 | |||
O-V-C | 38.86 | -2.72 | -38.85 | |||
VC32N4H34O | V(IV)ON4 (CAKMAC10) | V=O | 1.58 | 0.00 | -0.01 | jj |
V-N | 2.03 | 0.00 | 0.00 | |||
O-V-N | 105.95 | -2.66 | -0.97 | |||
VO2 | Vanadium(IV) oxide | V-O | 1.59 | -0.01 | -0.02 | iiiii |
O-V-O | 110.00 | 4.58 | 5.56 | |||
VC12H10O2 | VC12(+) (CCPZRB) | V-C | 1.95 | 0.10 | 0.11 | jj |
C-O | 1.15 | -0.01 | -0.01 | |||
V-C(cp) | 2.24 | 0.00 | 0.08 | |||
VCH5O3 | Methyl vanadium(V) oxide dihydro | V-C | 2.03 | 0.00 | 0.07 | m |
V=O | 1.59 | -0.02 | -0.01 | |||
V-O | 1.79 | -0.01 | -0.05 | |||
VC14H14O4 | VC10(+) (BOBHIJ) | V-C | 1.93 | 0.05 | 0.13 | jj |
C-O | 1.18 | -0.03 | -0.03 | |||
V-C(C6) | 111.63 | 6.43 | 4.22 | |||
VC18N2H12O4 | V(V)O4N2(-) (BALLIJ) | V=O | 1.64 | -0.06 | -0.03 | jj |
V-O | 1.97 | 0.16 | 0.16 | |||
O=V-O | 95.72 | 2.62 | 2.87 | |||
V-N | 2.31 | 0.05 | 0.10 | |||
O=V-N | 162.96 | -2.76 | -1.15 | |||
VC10H14O5 | V(IV)O5 (ACACVO) | V-O | 1.56 | 0.01 | 0.03 | jj |
V-O(C) | 1.97 | -0.01 | 0.06 | |||
O-V-O | 104.53 | -0.19 | 1.35 | |||
VC12H8O5 | V(IV)O6(2-) (BOBWOE) | V-O | 1.96 | 0.03 | 0.13 | jj |
O-V-O | 83.04 | 1.05 | -6.18 | |||
V=O | 1.61 | -0.04 | -0.02 | |||
O-V=O | 104.01 | 3.90 | 5.17 | |||
VC15NH19O5 | V(IV)O5N (CUCWUS) | V=O | 1.57 | 0.00 | 0.01 | jj |
V-O | 2.01 | 0.00 | -0.15 | |||
O=V-O | 98.24 | 2.32 | 6.34 | |||
V-N | 2.48 | -0.26 | -0.04 | |||
VC14N3H13O5 | V(IV)O3N3 (CAGSAE) | V-O | 1.59 | -0.04 | -0.03 | jj |
V-O(C) | 1.99 | -0.12 | -0.09 | |||
O-V-O | 101.11 | 2.55 | 0.42 | |||
V-N | 2.33 | 0.13 | 0.23 | |||
V-N' | 2.11 | 0.06 | 0.01 | |||
VH10O6 | VO(H2O)5 | V=O | 1.59 | 0.01 | -0.05 | ppp |
V-O(eq) | 2.02 | 0.13 | 0.18 | |||
V-O(ax) | 2.22 | 0.03 | 0.20 | |||
VH12O6 | V(III)O6(3+) (COLNUM) | V-O | 1.99 | 0.19 | 0.20 | jj |
VH12O6 | V(II)(H2O)6 | V-O | 2.16 | 0.22 | 0.06 | m |
VC6O6 | Vanadium hexacarbonyl | V-C | 2.01 | -0.17 | -0.01 | jjjjj |
VC6O6 | V(CO)6(-) (BOBHIJ) | V-C | 1.93 | -0.06 | 0.02 | jj |
C-O | 1.14 | 0.03 | 0.02 | |||
VC6H18O6 | V(II)O6(2+) (DATBUV) | V-O | 2.13 | -0.03 | 0.06 | jj |
O-C | 1.44 | -0.12 | -0.09 | |||
C-O-V | 129.50 | 32.43 | -7.18 | |||
VC18H12O6 | V(IV)O6(2-) (BOBWEU) | V-O | 1.92 | 0.02 | 0.01 | jj |
O-V-O | 80.54 | 4.06 | -3.02 | |||
VC10N2H12O8 | Vanadium(III) EDTA | V-N | 2.19 | 0.07 | 0.07 | m |
N-V-N | 87.25 | -7.73 | -2.41 | |||
V-O | 2.03 | -0.18 | -0.03 | |||
VC4O10 | V(V)O6(3-) (AOXOVA) | V=O | 1.65 | -0.05 | -0.03 | jj |
O=V=O | 103.83 | 16.23 | 7.85 | |||
V-O | 1.99 | -0.08 | -0.08 | |||
O-V=O | 95.34 | 9.68 | 12.95 | |||
VC4H2O10 | V(IV)O6(2-) (AOXVAN10) | V-O | 2.00 | -0.02 | 0.00 | jj |
O-V-O | 81.29 | 0.96 | -5.53 | |||
V=O | 1.59 | 0.01 | 0.00 | |||
V-O(H2) | 2.03 | 0.99 | 1.16 | |||
VC4H4O10 | V(III)O6(-) (DABKEW) | V-O(H2) | 1.97 | 0.98 | 1.47 | jj |
V-O(C2O3) | 2.00 | -0.10 | 0.00 | |||
O-V-O | 90.15 | 2.08 | 14.90 | |||
VC6H6O10 | V(IV)O5(2-) (AJUJEU) | V-O | 2.01 | -0.02 | 0.04 | jj |
O-V-O | 88.44 | -6.53 | 3.88 | |||
V=O | 1.60 | 0.00 | 0.00 | |||
V-O(H2) | 2.23 | 1.22 | 1.32 | |||
VF | Vanadium(I) fluoride | V-F | 1.76 | -0.03 | -0.10 | m |
VO2F | Vanadium(V) fluoride dioxide | V-F | 1.77 | -0.04 | -0.04 | m |
V=O | 1.61 | -0.06 | -0.03 | |||
VF3 | Vanadium(III) fluoride | V-F | 1.75 | 0.03 | -0.05 | gggg |
F-V-F | 120.00 | 21.41 | 0.03 | |||
VOF3 | Vanadium(V) oxyfluoride | V-O | 1.57 | -0.02 | -0.01 | g |
V-F | 1.73 | 0.00 | 0.01 | |||
O-V-F | 107.50 | 4.69 | 2.09 | |||
VF5 | Vanadium pentafluoride | V-F(ax) | 1.73 | 0.02 | 0.01 | cccc |
V-F(eq) | 1.71 | 0.03 | 0.03 | |||
VF6 | Vanadium(V) hexafluoride | V-F | 1.81 | -0.03 | -0.01 | hhhhh |
VC12P2H24 | V(II)CpCP2 (DACFUI) | V-P | 2.46 | 0.02 | 0.00 | jj |
P-V-P | 81.10 | 2.90 | 1.70 | |||
V-C(H3) | 2.22 | -0.23 | -0.06 | |||
V-C(C4) | 2.30 | 0.03 | 0.05 | |||
VS | Vanadium sulfide, cation | V-S | 2.03 | -0.07 | -0.04 | kkkkk |
VC12N2H18SO2 | V(IV)O3N2 (BAWBUW) | V-S | 2.07 | -0.07 | 0.06 | jj |
V-O | 1.95 | -0.06 | -0.22 | |||
S-V-O | 109.63 | -3.73 | -3.90 | |||
V-N | 2.03 | 0.09 | 0.13 | |||
VC10H11SO3 | VC8S (CUDNIY) | V-S | 2.47 | -0.33 | -0.19 | jj |
V-C(O) | 1.88 | 0.00 | 0.12 | |||
V-C(Cp) | 2.23 | -0.08 | 0.11 | |||
VC20N4H16SO5 | V(IV)O2N3 (ASAVAR) | V-O | 1.58 | -0.01 | 0.00 | jj |
V-O' | 1.96 | -0.24 | -0.26 | |||
O-V-O' | 105.02 | -0.66 | 0.69 | |||
V-N | 2.10 | 0.03 | -0.04 | |||
VPNH5S | Vanadium PH2 SH NH2 | V-P | 2.45 | -0.08 | 0.01 | hhhhh |
V-N | 1.85 | -0.04 | -0.07 | |||
V-S | 2.28 | -0.29 | -0.06 | |||
VC4H8S4O | V(IV)S4O(2-) (CAVWAX) | V=O | 1.63 | -0.05 | -0.05 | jj |
V-S | 2.38 | -0.08 | 0.04 | |||
O=V-S | 104.00 | 1.08 | -1.25 | |||
VC4H8S5 | V(IV)S5 (CUSPOV) | V-S | 2.35 | -0.19 | -0.06 | jj |
S-V-S | 85.84 | 5.91 | 2.42 | |||
V=S | 2.10 | 0.11 | 0.26 | |||
VC9H15S6O4 | V(V)S6O (BIRYOO10) | V-S | 2.47 | -0.08 | -0.04 | jj |
S-V-S | 69.06 | 9.49 | 4.34 | |||
V-S | 2.62 | -0.23 | -0.02 | |||
V=O | 1.58 | 0.01 | -0.04 | |||
VCl | Vanadium(I) chloride | V-Cl | 2.17 | 0.00 | -0.16 | m |
VC10H10Cl | VCp2Cl (DCPVCL) | V-Cl | 2.39 | -0.24 | -0.16 | jj |
V-C | 2.27 | 0.00 | 0.12 | |||
VClO2 | Vanadium(V) chloride dioxide | V-Cl | 2.19 | 0.00 | -0.01 | m |
V=O | 1.60 | -0.05 | -0.04 | |||
VC11P2H23Cl2 | VC5Cl2P2 (CECKIE) | V-Cl | 2.40 | -0.09 | 0.17 | jj |
Cl-V-Cl | 126.06 | 20.96 | 34.58 | |||
V-P | 2.51 | 0.02 | -0.02 | |||
V-C | 2.31 | -0.02 | 0.06 | |||
VC12P4H32Cl2 | V(II)P4Cl2 (DAJDOH) | V-Cl | 2.44 | -0.27 | 0.23 | jj |
V-P | 2.50 | 0.01 | -0.02 | |||
Cl-V-P | 88.17 | 0.59 | 1.15 | |||
VCl3 | Vanadium(III) trichloride | V-Cl | 2.15 | -0.05 | -0.03 | m |
VCl3O | Vanadium(V) oxychloride | V-O | 1.57 | -0.02 | -0.02 | g |
V-Cl | 2.14 | 0.05 | 0.02 | |||
O-V-Cl | 111.30 | 4.52 | -3.14 | |||
VC20N2H24Cl3O | V(III)ON2Cl3 (AFUGAJ) | V-Cl | 2.32 | -0.09 | -0.01 | jj |
Cl-V-Cl | 170.85 | 1.95 | -6.30 | |||
V-O | 2.12 | 0.03 | 0.10 | |||
V-N | 2.13 | -0.04 | -0.03 | |||
VCl4 | Vanadium(IV) chloride | V-Cl | 2.14 | 0.02 | 0.02 | qqq |
VCl4O | Vanadium(V) oxide tetrachloride, | V-O | 1.56 | 0.02 | -0.01 | lllll |
V-Cl | 2.26 | 0.05 | 0.06 | |||
O-V-Cl | 103.30 | 3.44 | 1.55 | |||
VCl5 | Vanadium(V) pentachloride | V-Cl(eq) | 2.19 | 0.03 | -0.02 | m |
V-Cl(ax) | 2.26 | 0.00 | -0.02 | |||
VCl6 | Vanadium(V) hexachloride | V-Cl | 2.33 | -0.04 | -0.04 | hhhhh |
V2 | Vanadium, dimer | V-V | 1.77 | 6.28 | -0.07 | mmmmm |
V2C16H16 | V2C16 (CAMXAP) | V-C(C5) | 2.23 | -0.06 | 0.07 | jj |
V-C(C4) | 2.26 | -0.08 | 0.09 | |||
V2C12H20O8 | V(IV)2O6 (BIWDIU) | V-O | 1.59 | -0.01 | 0.00 | jj |
V-O(C5) | 1.97 | 0.02 | -0.12 | |||
O-V-O | 108.13 | -4.28 | 0.89 | |||
V-O(C) | 1.95 | -0.04 | 0.12 | |||
V2C22N4H20O8 | V(V)2O8N4 (CEKHUV) | V-O(br) | 2.20 | -0.33 | -0.21 | jj |
O-V-O | 73.38 | -4.38 | -13.03 | |||
V-N | 2.13 | 0.13 | 0.02 | |||
V-O(t) | 1.62 | -0.04 | 0.00 | |||
V2C14H26O10 | V(V)2O10 (BAFNEB) | V=O | 1.60 | 0.00 | -0.01 | jj |
V-O | 2.02 | 0.08 | 0.05 | |||
O-V-O | 97.83 | 1.37 | 8.47 | |||
V-O(Me) | 1.78 | 0.02 | -0.03 | |||
V-O(br) | 1.87 | 0.17 | -0.15 | |||
V2H4O4F6 | V(IV)2F6O4(2-) (BAHLUR) | V-F(br) | 1.96 | -0.04 | -0.16 | jj |
V-F(t) | 1.89 | -0.13 | -0.02 | |||
V-O | 1.61 | -0.01 | 0.00 | |||
V-O(H2) | 2.07 | 1.93 | 3.47 | |||
V2C18H10O8F12 | V2C10O8 (CPVFAC) | V-V | 3.71 | 0.24 | 0.91 | jj |
V-O | 2.31 | -0.15 | 4.17 | |||
O-V-V | 70.82 | -7.93 | -33.33 | |||
V-C | 2.39 | -0.10 | 0.04 | |||
V2C28H24S8Cl2 | V(III)2S8Cl2 (ALACIZ) | V-V | 3.18 | 0.01 | -0.11 | jj |
V-S(br) | 2.58 | -0.26 | -0.12 | |||
V-V-S | 84.73 | 45.14 | 3.70 | |||
V-Cl | 2.24 | 0.04 | 0.03 | |||
Cl-V-V | 93.67 | -0.65 | 18.96 | |||
V-S' | 2.42 | -0.20 | -0.34 | |||
V2Cl4 | Vanadium(II) chloride, dimer | V-Cl(t) | 2.17 | -0.01 | -0.09 | gggg |
V-Cl(b) | 2.34 | -0.05 | 0.12 | |||
Cl(b)-V-Cl(b | 98.10 | -1.68 | -23.51 | |||
V2Cl6 | V2Cl6 | V-V | 3.48 | -0.44 | 0.12 | m |
V-Cl(br) | 2.33 | -0.08 | 0.02 | |||
V-Cl(ter) | 2.16 | -0.08 | -0.01 | |||
V2Cl9 | V(IV)2Cl9(-) (DOTPAD) | V-Cl(t) | 2.19 | 0.03 | 0.06 | jj |
Cl-V-Cl | 96.58 | -1.14 | 5.63 | |||
V-Cl(br) | 2.46 | -0.04 | 0.06 | |||
CrC6H18 | Cr(III)C6(3-) (MCRLDX) | Cr-C | 2.30 | -0.12 | -0.19 | jj |
CrN6H18 | Cr(II)(NH3)6 | Cr-N | 2.21 | 0.04 | -0.08 | m |
CrC12N6H30 | Cr(III)N6 (SUKFEJ) | Cr-N | 2.09 | 0.03 | 0.00 | jj |
N-Cr-N | 82.85 | 1.95 | 3.01 | |||
CrC6N15H18 | Cr(III)N6(0) (BGUCRM) | Cr-N | 3.02 | -0.02 | -0.08 | jj |
CrC2H6O2 | Dimethyl chromium(VI) dioxide | Cr-C | 1.98 | 0.10 | 0.01 | m |
Cr=O | 1.59 | -0.01 | -0.01 | |||
O=Cr-C | 107.94 | -5.43 | -3.44 | |||
CrO3 | Chromium(VI) trioxide | Cr-O | 1.63 | -0.04 | -0.02 | a |
CrC8H5O3 | Cyclobutadiene chromium tricarbo | Cr-C(C=O) | 1.86 | 0.08 | 0.02 | m |
C-O | 1.15 | 0.01 | 0.01 | |||
Cr-C(C4H4) | 2.23 | 0.13 | 0.03 | |||
CrC9H6O3 | (C6H6)Cr(CO)3 | Cr-Bz | 1.69 | 0.16 | 0.06 | nnnnn |
Cr-C | 90.00 | 3.97 | 1.87 | |||
CrO4 | Chromate ion | Cr-O | 1.66 | -0.01 | 0.01 | ppp |
CrN4O4 | Cr(NO)4 | Cr-N | 1.75 | -0.05 | -0.06 | m |
N-O | 1.18 | 0.01 | -0.01 | |||
CrH12O6 | Cr(III)(H2O)6 (3+) (TAPBUH) | Cr-O | 1.96 | 0.06 | 0.10 | jj |
CrH12O6 | Cr(II)(H2O)6 | Cr-O | 2.11 | 0.03 | 0.03 | m |
CrC6O6 | Chromium hexacarbonyl | Cr-C | 1.92 | 0.09 | -0.01 | ooooo |
CrC10H18O6 | Cr(III)O3(1+) (BAPWIZ) | Cr-O | 1.94 | -0.05 | -0.01 | m |
CrC14H14O6 | Cr(III)O6(1+) (ATOLAW) | Cr-O(=C) | 1.96 | -0.01 | 0.03 | jj |
Cr-O(-C) | 1.97 | -0.08 | -0.03 | |||
O-Cr-O | 92.30 | -7.86 | -1.72 | |||
Cr-O(H2) | 2.00 | 0.07 | 0.11 | |||
CrC15H21O6 | Cr(III)O6 (ACACCR) | Cr-O | 1.95 | 0.00 | 0.05 | jj |
O-Cr-O | 91.67 | -2.69 | 1.56 | |||
CrC10N2H12O8 | Chromium(III) EDTA | Cr-N | 2.12 | 0.01 | -0.08 | m |
N-Cr-N | 86.48 | -0.56 | 1.43 | |||
Cr-O | 1.94 | 0.00 | 0.06 | |||
CrC4H4O10 | Cr(III)O6 (KOXACR) | Cr-O(-c) | 1.92 | 0.02 | 0.06 | jj |
O-Cr-O | 83.42 | -5.00 | -1.91 | |||
Cr-O(H2) | 2.29 | -0.07 | -0.07 | |||
CrC6O12 | Cr(III)(ox)3 | Cr-O | 2.01 | -0.02 | 0.01 | m |
CrC6O12 | Cr(III)O6 (AMOXCR) | Cr-O | 2.01 | -0.02 | 0.02 | jj |
O-Cr-O | 89.67 | -4.49 | -1.12 | |||
CrF | Chromium(I) fluoride | Cr-F | 1.77 | -0.10 | -0.15 | m |
CrO2F2 | Chromium dioxide difluoride | Cr-O | 1.57 | 0.01 | 0.01 | g |
Cr-F | 1.72 | -0.06 | -0.12 | |||
O-Cr-O | 107.80 | 1.51 | -1.52 | |||
F-Cr-F | 111.90 | 23.85 | 11.03 | |||
CrC2N2H12O2F2 | Cr(III)N2F2O2 (BUTDAV) | Cr-F | 1.88 | -0.15 | -0.18 | jj |
Cr-O | 2.00 | 0.11 | 0.22 | |||
Cr-N | 2.04 | 0.07 | 0.02 | |||
CrC2N2H8F4 | CrF4N2 (DIYFEW) | Cr-F | 1.89 | -0.08 | -0.07 | jj |
Cr-N | 92.14 | -5.18 | -2.77 | |||
CrH2OF5 | Cr(III)F5O(2-) (YASHAB) | Cr-F | 1.91 | -0.15 | -0.13 | jj |
Cr-O | 1.99 | 1.65 | 2.21 | |||
CrF6 | Chromium(IV) hexafluoride | Cr-F | 1.72 | 0.04 | 0.03 | ppp |
CrC12P4H34S2 | Cr(II)S2P4(0) (JIYDOK) | Cr-S | 2.39 | -0.24 | -0.46 | jj |
Cr-P | 2.36 | 0.08 | 0.05 | |||
S-Cr-P | 89.41 | -0.42 | 1.12 | |||
CrC4H8S4 | Cr(II)S4(2-) (CUWLIP) | Cr-S | 2.39 | 0.02 | -0.10 | jj |
S-Cr-S | 91.68 | -1.85 | -0.40 | |||
CrCl | Chromium(I) chloride | Cr-Cl | 2.17 | -0.23 | -0.20 | m |
CrC6H3ClO4 | Cr(CO)4ClMe (CATYOL) | Cr-Cl | 2.44 | -0.16 | -0.08 | jj |
Cr-C(O) | 1.93 | 0.14 | 0.00 | |||
C-Cr-Cl | 86.26 | 2.59 | -3.09 | |||
Cr-CH3 | 1.71 | -0.06 | 0.01 | |||
CrC10H15Cl2O | CrCpCl2O (AFEHIC) | Cr-Cl | 2.25 | -0.12 | -0.20 | jj |
Cl-Cr-Cl | 96.48 | -3.51 | -1.81 | |||
Cr-O | 1.59 | -0.03 | -0.03 | |||
Cr-C | 2.24 | 0.11 | 0.03 | |||
CrCl2O2 | Chromium(VI) dichloride dioxide | Cr-Cl | 2.13 | -0.09 | -0.19 | m |
Cr=O | 1.58 | 0.01 | 0.01 | |||
CrC4N3H13Cl3 | CrN3Cl3 (AMZCCR) | Cr-Cl | 2.33 | -0.12 | -0.10 | jj |
Cr-N | 2.08 | 0.13 | 0.04 | |||
CrCl4 | Cr(II)Cl4 (BAHVIP) | Cr-Cl | 2.43 | -0.13 | -0.04 | jj |
Cl-Cr-Cl | 105.16 | -14.79 | -14.61 | |||
Cr2 | Chromium, dimer | Cr-Cr | 1.68 | 1.08 | 0.03 | mmmmm |
Cr2C10N4H12O3 | Cr2(Cp)2(NO)3(NH2) | Cr-Cr | 2.65 | 0.30 | -0.21 | ppp |
Cr-N | 1.65 | -0.02 | -0.02 | |||
N-O | 1.20 | -0.01 | -0.01 | |||
Cr-N | 1.94 | -0.06 | -0.09 | |||
N-O | 1.12 | 0.08 | 0.08 | |||
Cr2C10N4H10O4 | (Cp)2Cr2(NO)4 | Cr-N(br) | 1.90 | -0.14 | 0.05 | m |
Cr-N(ter) | 1.71 | -0.03 | 0.23 | |||
Cr-C | 2.25 | 0.10 | -0.02 | |||
Cr2O7 | Dichromate ion | Cr-O | 1.75 | 0.02 | 0.06 | ppp |
O-Cr-O | 143.00 | 36.92 | 36.32 | |||
Cr2C10O10 | Cr2(CO)10 dianion | Cr-Cr | 3.22 | -0.27 | -0.17 | m |
Cr2C12H20O12 | Cr(II)2O10(0) (ACETCR) | Cr-O | 2.02 | -0.12 | 0.06 | jj |
Cr-O' | 2.31 | -0.16 | 0.19 | |||
Cr2Cl9 | Cr(III)2Cl9 (ZEBRON) | Cr-Cr | 3.15 | -0.03 | 0.18 | jj |
Cr-Cl(br) | 2.31 | -0.04 | 0.00 | |||
Cr-Cl(t) | 2.29 | -0.02 | 0.02 | |||
Cr3O10 | Trichromate ion | Cr-O | 1.83 | -0.01 | 0.05 | ppp |
Cr-O | 1.74 | -0.03 | 0.00 | |||
MnN | Manganese(III) nitride | Mn-N | 1.56 | 0.00 | -0.04 | m |
MnN6H18 | Mn(II)(NH3)6 | Mn-N | 2.16 | -0.11 | -0.01 | m |
MnO | Manganese(II) oxide | Mn-O | 1.59 | 0.11 | 0.00 | m |
MnC9H12O | Mn(CO)C8 (BUTMNC) | Mn-C(O) | 3.46 | 0.05 | 0.02 | jj |
Mn-C | 2.15 | -0.01 | -0.03 | |||
MnCH3O3 | Methyl manganese(VI) trioxide | Mn=O | 1.59 | 0.00 | 0.01 | m |
Mn-C | 1.99 | -0.07 | -0.06 | |||
MnC8H5O3 | Mn(CO)3Cp (CPMNCO) | Mn-C(O) | 1.79 | 0.05 | 0.02 | jj |
C-Mn-C | 91.39 | -0.08 | 1.18 | |||
Mn-C(ring) | 2.14 | 0.04 | 0.04 | |||
MnC9H7O3 | Mn(CO)3C5 (HEXMNC) | Mn-C(C5) | 2.15 | 0.01 | 0.02 | jj |
Mn-C(O) | 1.78 | 0.06 | 0.04 | |||
MnO4 | Permanganate anion | Mn-O | 1.64 | -0.03 | 0.00 | hhhhh |
MnC12N2H16O4 | Manganese phenanthroline tetrahy | Mn-O | 2.16 | 0.65 | 1.28 | ppppp |
Mn-O | 160.21 | 8.36 | -9.35 | |||
Mn-N | 124.36 | -7.31 | -2.80 | |||
MnCN3O4 | Mn(CO)(NO)3 | Mn-N | 1.70 | -0.14 | -0.06 | m |
Mn-C | 1.87 | 0.00 | 0.06 | |||
C-Mn-N | 105.95 | 0.47 | 1.68 | |||
MnC5HO5 | Mn(CO)5H | Mn-H | 1.58 | -0.07 | -0.02 | qqqqq |
Mn-C(eq) | 1.86 | 0.00 | -0.02 | |||
H-Mn-C(eq) | 85.50 | 1.02 | -1.97 | |||
Mn-C(ax) | 1.85 | 0.00 | 0.01 | |||
MnH12O6 | Mn(H2O)6, 2+ion | Mn-O | 2.14 | -0.29 | -0.09 | ppppp |
Mn-O | 2.19 | -0.12 | 0.06 | |||
Mn-O | 2.20 | -0.14 | 0.05 | |||
MnC6O6 | Manganese hexacarbonyl, cation | Mn-C | 1.91 | -0.01 | -0.02 | m |
MnC12N2H12O6 | Mn(II)O4N2 (XOYHAU) | Mn-O | 2.15 | -0.04 | 0.17 | jj |
O-Mn-O | 85.41 | -17.91 | -22.23 | |||
Mn-N | 2.26 | -0.17 | -0.41 | |||
MnC10N2H12O8 | Mn(III)EDTA(-) (EDTMNK01) | Mn-O | 2.02 | -0.08 | -0.07 | jj |
Mn-O' | 1.89 | -0.01 | 0.09 | |||
O-Mn-O | 88.33 | -4.50 | -3.98 | |||
Mn-N | 2.24 | -0.33 | -0.14 | |||
N-Mn-O | 77.47 | 5.11 | 6.16 | |||
MnC6H8O10 | Mn(III)O6(-) (KAMMND) | Mn-O | 1.90 | -0.06 | 0.03 | jj |
O-Mn-O | 91.69 | -1.56 | -3.38 | |||
Mn-O' | 2.30 | -0.03 | 0.14 | |||
MnF | Manganese(I) fluoride | Mn-F | 1.76 | -0.44 | -0.04 | m |
MnOF2 | Manganese(IV) oxide difluoride | Mn-O | 1.55 | 0.05 | 0.02 | m |
Mn-F | 1.72 | -0.29 | 0.01 | |||
O-Mn-F | 121.31 | -3.04 | 2.89 | |||
MnC7HO5F2 | Mn(CO)5C (CDFVMN) | Mn-C | 1.72 | 0.13 | 0.13 | jj |
Mn-C' | 1.77 | 0.11 | 0.09 | |||
C-Mn-C' | 93.83 | -0.81 | -0.46 | |||
Mn-C(CF) | 1.94 | 0.06 | 0.03 | |||
MnC7O7F3 | Mn(CO)4O (FACMNA) | Mn-O | 1.81 | 0.04 | 0.01 | jj |
Mn-C | 2.03 | -0.14 | 0.02 | |||
MnSi2C9H15O5 | Mn(CO)4Si2 (KIRYUF) | Mn-Si | 2.34 | 0.34 | 0.00 | jj |
Si-Mn-Si | 71.19 | -4.14 | -2.40 | |||
Mn-O | 2.95 | 0.03 | 0.04 | |||
MnP | Manganese(III) phosphide | Mn-P | 1.97 | 0.55 | 0.00 | m |
MnS | Manganese(II) sulfide | Mn-S | 1.99 | 0.07 | 0.02 | m |
MnC9H11SO2 | Mn(CO)2SCp (VALXAI) | Mn-S | 2.27 | -0.05 | -0.09 | jj |
Mn-C(O) | 1.77 | 0.07 | 0.02 | |||
Mn-C(C4) | 2.12 | 0.07 | 0.07 | |||
MnC7H5SO4 | Mn(CO)2CpS (CPCSMN) | Mn-C | 1.79 | 0.07 | 0.03 | jj |
Mn-S | 2.04 | 0.11 | 0.06 | |||
S-Mn-C | 90.99 | 2.26 | 1.62 | |||
Mn-C' | 2.10 | 0.09 | 0.08 | |||
MnC4N2H8S2O6 | Mn(II)S2O4 (WIFSEJ) | Mn-S | 2.61 | -0.32 | -0.40 | jj |
Mn-O | 2.20 | 0.07 | -0.07 | |||
O-Mn-S | 87.32 | 3.82 | -6.74 | |||
MnC7N2H12S4 | Mn(III)S4N(-) (COWHOL) | Mn-S | 2.32 | -0.11 | -0.04 | jj |
S-Mn-S | 157.49 | 7.52 | -0.75 | |||
Mn-N | 48.14 | -7.12 | 8.63 | |||
MnCl | Manganese(I) chloride | Mn-Cl | 2.12 | 0.04 | -0.69 | m |
MnC5ClO5 | Mn(CO)5Cl (ZOSWEJ) | Mn-Cl | 2.37 | -0.15 | -0.14 | jj |
Mn-C | 1.81 | 0.04 | 0.02 | |||
Mn-C | 1.89 | -0.02 | -0.03 | |||
MnC7H10S2ClO3 | Mn(CO)3ClS2 (GEQLUJ) | Mn-Cl | 2.38 | -0.12 | -0.07 | jj |
Mn-S | 2.39 | -0.15 | -0.13 | |||
S-Mn-Cl | 92.22 | -0.93 | 3.60 | |||
Mn-C | 1.80 | 0.05 | -0.01 | |||
MnCl2O | Manganese(IV) oxide dichloride | Mn-O | 1.55 | 0.03 | 0.02 | m |
Mn-Cl | 2.10 | -0.02 | -0.22 | |||
O-Mn-Cl | 121.47 | -4.80 | -2.36 | |||
MnC12N4H12Cl2O | Mn(II)Cl2N4 (MUPYUR) | Mn-Cl | 2.47 | -0.28 | -0.31 | jj |
Mn-N(py) | 2.26 | -0.43 | -0.33 | |||
N-Mn-Cl | 95.23 | -2.44 | -1.09 | |||
Mn-N' | 2.34 | -0.55 | -0.41 | |||
N-Mn-N' | 161.50 | 18.49 | 18.49 | |||
MnH8Cl2O4 | Mn(II)(H2O)4Cl2(trans) | Mn-Cl | 2.36 | -0.06 | -0.39 | m |
Mn-O | 2.10 | -0.02 | 0.11 | |||
Mn2C8H12O8 | Mn2(Ac)4 | Mn-Mn | 3.31 | -0.16 | 1.14 | rrrrr |
Mn2C10O10 | Mn2(CO)10 | Mn-Mn | 2.89 | 0.34 | -0.19 | m |
Mn2C12O10 | Mn2(CO)10C2 (JIPVOT) | Mn-C(O) | 1.86 | 0.00 | -0.02 | jj |
Mn-C'(O) | 1.83 | 0.00 | 0.00 | |||
Mn-C(C) | 85.89 | -0.41 | -0.54 | |||
Mn2C10O8F4 | Mn2(CO)8(CF2)2 (DOFPET) | Mn-Mn | 2.66 | 0.36 | 0.07 | jj |
Mn-C(F2) | 2.02 | -0.08 | -0.04 | |||
C-Mn-Mn | 49.41 | -4.15 | -3.02 | |||
C-F | 1.37 | -0.05 | -0.01 | |||
Mn-C(O) | 1.88 | -0.01 | -0.01 | |||
Mn2H8Cl6O4 | Mn(II)2Cl6O4(=) (IPRAMN01) | Mn-Mn | 3.74 | -0.27 | 2.59 | jj |
Mn-Cl | 2.44 | 0.52 | 0.16 | |||
Cl-Mn-Mn | 131.61 | -10.79 | -24.97 | |||
Mn-O | 2.19 | -0.19 | 0.18 | |||
FeH | FeH(+) | Fe-H | 1.60 | 0.19 | -0.44 | rrr |
FeH | FeH | Fe-H | 1.63 | -0.09 | -0.55 | rrr |
FeC10H10 | Fe(III)Cp2(+) (FERRIC) | Fe-C | 2.06 | 0.15 | 0.02 | jj |
FeC10H10 | Fe(C5H5)2 D5d | Fe-C | 2.06 | 0.11 | 0.00 | qqq |
FeC17N2H16 | Toluene-(2,2'-bipyridine)-iron(0 | Fe-N | 1.90 | -0.03 | -0.04 | sssss |
N-Fe-N | 81.90 | -0.21 | -5.34 | |||
Fe-C | 2.11 | 0.14 | -0.04 | |||
N-Fe-C | 122.80 | 2.93 | -15.42 | |||
FeN6H18 | Fe(II)(NH3)6 | Fe-N | 2.10 | -0.13 | -0.06 | m |
FeC6N6 | Fe(III)(CN)6(3-) (JIHPAR) | Fe-C | 1.93 | -0.01 | -0.12 | jj |
FeC6N6 | [Fe(II)(CN)6](4-) | Fe-C | 1.99 | -0.08 | -0.05 | m |
C-N | 1.20 | -0.02 | 0.00 | |||
FeC6N6H24 | Fe(II)(en)3 | Fe-N | 2.13 | -0.03 | 0.00 | m |
FeC36N6H24 | Ferrous tris(ortho phenantholine | Fe-N | 1.35 | -0.01 | 0.00 | m |
FeO | FeO | Fe-O | 1.62 | 0.05 | 0.04 | rrr |
FeHO | FeOH | Fe-O | 1.83 | 0.00 | -0.21 | rrr |
FeC9H12O | FeC9 (BUDFEC01) | Fe-C(O) | 1.77 | 0.05 | -0.10 | jj |
Fe-C | 2.06 | 0.07 | 0.02 | |||
C-Fe-C | 125.64 | -0.34 | -16.17 | |||
FeC9H12O | FeCO(1,3-C4H6)2 | Fe-C | 2.11 | -0.02 | 0.09 | m |
Fe-C(O) | 88.75 | -0.96 | -9.06 | |||
FeCH5O2 | Methyl iron(III) dihydroxide | Fe-O | 1.75 | 0.03 | 0.00 | m |
Fe-C | 1.93 | -0.06 | -0.28 | |||
FeC8NH5O2 | FeCp(CO)2(CN) (ACODUR) | Fe-C(N) | 1.91 | 0.01 | 0.01 | jj |
Fe-C(O) | 1.78 | 0.01 | -0.02 | |||
C-Fe-C | 89.17 | -3.85 | -14.98 | |||
C-N | 1.18 | -0.03 | -0.02 | |||
C-O | 1.17 | -0.01 | 0.00 | |||
Fe-C(Cp) | 2.12 | 0.08 | -0.06 | |||
FeC9NH8O2 | FeCp(CO)2(MECN)(+) (CPACFE) | Fe-N | 1.91 | 0.00 | -0.07 | jj |
N-C | 1.20 | -0.02 | -0.03 | |||
C-C | 1.49 | -0.02 | -0.06 | |||
Fe-C(O) | 1.77 | 0.01 | 0.01 | |||
C-O | 1.14 | 0.01 | 0.02 | |||
Fe-C(C4) | 2.03 | 0.04 | 0.08 | |||
FeC7H4O3 | Cyclobutadiene iron tricarbonyl | Fe-C(C=O) | 1.79 | -0.01 | -0.05 | m |
C-Fe-C | 99.33 | -7.13 | -10.79 | |||
Fe-C(C4H4) | 2.06 | 0.18 | 0.02 | |||
FeC4O4 | Fe(CO)4(2-) (FUZHUD) | Fe-C | 1.75 | -0.08 | -0.31 | jj |
FeC4H2O4 | Fe(CO)4H2 | Fe-H | 1.56 | 0.01 | -0.20 | ttttt |
Fe-C | 89.89 | 0.17 | -32.90 | |||
FeC6H4O4 | Fe(CO)4(C2H4) | Fe-C2H4 | 2.13 | -0.15 | 0.20 | m |
Fe-CO | 1.81 | -0.05 | -0.06 | |||
Fe-C | 1.80 | 0.03 | 0.00 | |||
FeC2N2O4 | Fe(CO)2(NO)2 | Fe-C | 1.82 | -0.02 | -0.05 | m |
C-Fe-C | 98.72 | -9.44 | -8.24 | |||
Fe-N | 1.68 | -0.02 | -0.08 | |||
N-Fe-N | 108.97 | 22.96 | -6.61 | |||
FeC16N5H11O4 | FeN3O2 | Fe-O | 2.12 | -0.02 | -0.04 | m |
Fe-O | 1.92 | 0.02 | 0.03 | |||
O-Fe-O | 81.40 | -5.22 | -8.06 | |||
Fe-N | 1.89 | 0.04 | -0.01 | |||
Fe-N | 2.43 | 0.01 | -0.02 | |||
FeC5O5 | Fe(CO)5 (FOJBOV) | Fe-C(eq) | 1.81 | -0.07 | -0.05 | jj |
Fe-C(ax) | 1.81 | -0.03 | 0.02 | |||
FeC7NH5O5 | FeCp(CO)2(NO3) (CNOFEA) | Fe-C(O) | 1.79 | 0.01 | 0.14 | jj |
C-O | 1.14 | 0.01 | 0.02 | |||
Fe-O(NO2) | 1.97 | -0.02 | -0.13 | |||
Fe-C(Cp) | 2.09 | 0.10 | -0.02 | |||
FeH10O6 | Fe(II)(H2O)4(OH)2 | Fe-O(H) | 2.02 | -0.27 | -0.01 | m |
Fe-O(H2) | 2.08 | 0.30 | 0.00 | |||
FeH11O6 | Fe(II)(H2O)5.OH | Fe-O(H) | 1.95 | -0.13 | -0.12 | m |
Fe-O | 2.05 | 0.18 | 0.12 | |||
FeH12O6 | Fe(III)(H2O)6 | Fe-O | 2.06 | 0.00 | -0.01 | m |
FeH12O6 | Fe(II)(H2O)6, 2+ion | Fe-O | 2.07 | 0.10 | -0.06 | ppppp |
Fe-O | 2.15 | -0.03 | 0.38 | |||
Fe-O | 2.16 | 0.07 | 0.03 | |||
FeC8H2O6 | Fe(CO)3C2 (FCPENO) | Fe-C(O) | 1.81 | 0.03 | 0.02 | jj |
C-O | 1.12 | 0.02 | 0.05 | |||
Fe-C(C) | 2.02 | 0.04 | 0.09 | |||
FeC10H18O6 | Bis(acetylacetonateo) diaqua iro | Fe-O | 2.03 | -0.04 | -0.03 | uuuuu |
Fe-O | 2.04 | -0.05 | -0.05 | |||
O-Fe-O | 88.40 | 6.00 | -18.50 | |||
Fe-OH2 | 2.21 | 0.15 | -0.18 | |||
FeC10N4H10O6 | Diaqua-bis(pyrazine-carboxylato) | Fe-O | 2.11 | -0.17 | -0.12 | vvvvv |
Fe-N | 2.12 | -0.19 | -0.20 | |||
O-Fe-N | 78.10 | 4.54 | -1.66 | |||
Fe-OH2 | 2.14 | 0.16 | -0.07 | |||
FeC10N2H12O8 | Iron(III) EDTA | Fe-N | 2.03 | 0.17 | 0.16 | m |
FeC6O12 | Fe(III)(Ox)3 | Fe-O | 1.97 | 0.02 | -0.06 | m |
O-Fe-O | 83.15 | -0.64 | 16.66 | |||
FeC6H3O12 | H3Fe(III)(Ox)3 | Fe-O | 1.92 | -0.05 | -0.03 | m |
Fe-O | 2.03 | 0.28 | -0.04 | |||
FeF | Iron(I) fluoride | Fe-F | 1.76 | -0.15 | -0.06 | m |
FeH10O5F | Fe(II)(H2O)5.F | Fe-F | 1.89 | -0.12 | -0.07 | m |
Fe-O | 2.05 | 0.04 | 0.09 | |||
FeF2 | FeF2 | Fe-F | 1.77 | -0.13 | -0.01 | rrr |
FeF6 | Fe(III)F6 d5 | Fe-F | 2.06 | -0.13 | -0.12 | m |
FeC9H10SO2 | FeCpS(CO)2 (CEYTFE) | Fe-S | 2.30 | 0.03 | -0.30 | jj |
Fe-C(O) | 1.75 | 0.03 | -0.01 | |||
C-Fe-S | 90.69 | -6.29 | 11.47 | |||
C-O | 1.15 | 0.00 | 0.02 | |||
Fe-C(C4) | 2.12 | 0.06 | -0.08 | |||
FeC16N2H18S2O2 | Dicarbonyl ethylenediamine bis(p | Fe-S | 2.33 | 0.04 | -0.13 | wwwww |
Fe-S | 2.34 | 0.02 | -0.19 | |||
Fe-N | 2.04 | 0.02 | 0.13 | |||
N-Fe-S | 86.80 | -1.66 | -7.21 | |||
Fe-N | 2.03 | 0.04 | 0.05 | |||
N-Fe-N | 82.30 | 2.21 | -2.52 | |||
Fe-C | 1.76 | 0.02 | -0.01 | |||
C-Fe-S | 93.20 | -4.30 | -1.28 | |||
FeC12P4H34S2 | FeP4S2 (JIYFAY) | Fe-S | 2.35 | -0.15 | 0.00 | jj |
Fe-P | 2.23 | 0.23 | 0.00 | |||
P-Fe-S | 89.43 | -2.01 | 0.00 | |||
FeC9N3H18S3O3 | Tris(N,N-dimethylthiocarbamato)- | Fe-S | 2.43 | -0.04 | 0.06 | xxxxx |
Fe-O | 2.09 | -0.01 | -0.21 | |||
S-Fe-O | 68.90 | 1.47 | 3.18 | |||
S-Fe-S | 103.10 | 0.16 | -4.80 | |||
FeC12H14S4O2 | FeS4C2 (CIBGAV10) | Fe-S | 2.31 | -0.06 | -0.37 | jj |
S-Fe-S | 97.06 | -6.40 | -39.59 | |||
Fe-C | 1.80 | 0.04 | -0.05 | |||
C-Fe-S | 88.14 | 0.10 | -2.53 | |||
C-O | 1.17 | -0.02 | 0.01 | |||
FeC14N6H16S6 | Diisothiocyanato-bisthiazoline i | Fe-N | 2.19 | -0.27 | -0.32 | yyyyy |
N-Fe-N | 73.90 | 7.56 | 27.05 | |||
Fe-NCS | 2.08 | -0.28 | -0.23 | |||
SCN-Fe-NCS | 97.40 | -4.82 | 4.32 | |||
FeCl | Iron(I) chloride | Fe-Cl | 2.13 | -0.16 | -0.43 | m |
FeH10ClO5 | Fe(II)(H2O)5.Cl | Fe-Cl | 2.29 | -0.06 | 0.16 | m |
Fe-O | 2.06 | 0.03 | 0.01 | |||
FeCl2 | FeCl2 | Fe-Cl | 2.16 | -0.09 | -0.22 | g |
FeC6N2H18Cl3 | Fe(III)Cl3N2 (FINJIV) | Fe-Cl | 2.23 | -0.02 | 0.11 | jj |
Cl-Fe-Cl | 121.02 | -1.21 | -1.59 | |||
Fe-N | 2.27 | -0.27 | -0.31 | |||
FeCl4 | Fe(III)Cl4(-) | Fe-Cl | 2.19 | -0.04 | -0.09 | jj |
FeCl4 | Fe(II)Cl4(2-) (GOXLUA) | Fe-Cl | 2.34 | 0.05 | -0.01 | jj |
Fe2C9O9 | Fe2(CO)9 | Fe-Fe | 2.52 | 0.17 | -0.05 | zzzzz |
Fe-C(br) | 2.02 | -0.06 | 0.00 | |||
Fe-C(t) | 1.83 | -0.04 | -0.03 | |||
CoC10H10 | Co(II)Cp2 (DCYPCO) | Co-C | 2.08 | -0.02 | 0.00 | jj |
CoC4N4 | Co(V)(CN)4 | Co-C | 1.81 | -0.16 | -0.04 | hhhhh |
C-N | 1.20 | -0.03 | -0.04 | |||
CoC6N6H24 | Co(II)(en)3 | Co-N | 2.06 | -0.02 | -0.04 | hhhhh |
CoC6N6H24 | Co(III)N6(3+) (COTENC01) | Co-N | 2.00 | 0.04 | 0.01 | jj |
N-Co-N | 90.19 | -5.17 | -2.32 | |||
CoC6N6H24 | Co(II)N6(2+) (QICSOK) | Co-N | 2.20 | -0.16 | 0.04 | jj |
N-Co-N | 78.66 | 6.24 | 6.76 | |||
CoC9N6H15 | Co(III)C3N3 (FEFRUD) | Co-N | 2.01 | 0.12 | 0.05 | jj |
N-Co-N | 90.25 | -3.05 | 1.90 | |||
Co-C | 1.89 | -0.15 | -0.05 | |||
CoN6H15O2 | Co(III)N6(2+) (FAMYEX) | Co-N(O2) | 1.95 | -0.12 | -0.16 | jj |
Co-N(H3) | 1.96 | 0.08 | 0.07 | |||
N-Co-N | 90.00 | -6.38 | -0.99 | |||
CoC4O4 | Co(CO)4(-) (FUBYOQ) | Co-C | 1.75 | -0.32 | 0.15 | jj |
CoC3NO4 | Co(CO)3NO | Co-C | 1.81 | -0.31 | 0.34 | m |
C-Co-C | 103.20 | -0.53 | -22.04 | |||
Co-N | 1.67 | -0.07 | -0.07 | |||
CoC6N4H14O4 | Co(III)O2N4(+) (OXENCO) | Co-N | 1.98 | 0.03 | 0.00 | jj |
N-Co-N | 86.04 | -0.71 | 3.62 | |||
Co-O | 1.94 | -0.07 | 0.01 | |||
CoC6N4H16O4 | Co(III)N4O2(+) (AETXCO) | Co-O | 1.92 | -0.03 | 0.01 | jj |
O-Co-O | 84.75 | 2.90 | 3.04 | |||
Co-N(H2C) | 1.98 | 0.04 | -0.02 | |||
Co-N(H3) | 1.95 | 0.09 | 0.05 | |||
C-N(HC2) | 1.92 | 0.12 | 0.02 | |||
CoC6N6H18O4 | Co(III)N6(+) (NIXGEG) | Co-N(C3) | 1.96 | 0.08 | 0.00 | jj |
Co-N(CH2) | 1.96 | 0.08 | 0.08 | |||
N-Co-N | 86.80 | -2.65 | -1.45 | |||
Co-N(O2) | 1.99 | -0.09 | -0.12 | |||
Co-N(O2) | 1.93 | -0.02 | -0.09 | |||
CoC5O5 | Co(CO)5 cation | Co-C(eq) | 1.83 | -0.19 | -0.01 | m |
Co-C(ax) | 1.89 | -0.25 | -0.07 | |||
CoC9N4H19O5 | Co(III)N4CO (AMGXCO01) | Co-N | 1.89 | 0.04 | -0.01 | jj |
N-Co-N | 81.97 | -2.14 | 0.82 | |||
Co-C | 1.98 | -0.11 | 0.03 | |||
Co-O | 2.06 | 0.09 | 0.14 | |||
CoH12O6 | Co(II)(H2O)6(2+) (NAZVOZ) | Co-O | 2.06 | -0.09 | -0.17 | jj |
Co-O' | 2.12 | -0.13 | -0.14 | |||
CoH12O6 | Co(II)(H2O)6 | Co-O | 2.12 | -0.02 | -0.01 | m |
Co-O' | 1.96 | 0.09 | -0.03 | |||
CoC6N6H20O6 | Co(III)N4O2(+) (NITNCO) | Co-N | 2.00 | 0.04 | -0.01 | jj |
N-Co-N | 87.67 | 0.58 | 1.33 | |||
Co-O | 1.90 | 0.05 | 0.09 | |||
CoC6O12 | Co(iii)(ox)3 | Co-O | 1.95 | 0.02 | 0.03 | m |
CoF | Cobalt(I) fluoride | Co-F | 1.91 | -0.16 | -0.07 | m |
CoSiC4O4F3 | Co(CO)3Si (FUZMAO) | Co-Si | 2.23 | -0.01 | 0.00 | jj |
Si-F | 1.50 | 0.07 | 0.06 | |||
F-Si-Co | 114.79 | -2.38 | -7.11 | |||
Co-C | 1.79 | -0.26 | 0.03 | |||
C-O | 1.11 | 0.06 | 0.02 | |||
CoC10H14S4 | Co(II)S4 (TACACO10) | Co-S | 2.17 | 0.08 | -0.04 | jj |
S-Co-S | 96.85 | -2.67 | -1.85 | |||
CoC9H21S6 | Co(III)S6 (MEDTCO10) | Co-S | 2.30 | 0.04 | -0.03 | jj |
S-Co-S | 89.82 | -3.74 | 1.17 | |||
CoC3N3H6S6 | Co(III)S6 (TDTCCO) | Co-S | 2.29 | 0.03 | -0.04 | jj |
S-Co-S | 76.32 | 1.06 | 3.55 | |||
CoCl | Cobalt(I) chloride | Co-Cl | 2.07 | 0.01 | -0.11 | m |
CoC4N5H19Cl | Co(III)N5Cl(2+) (ADETCO) | Co-Cl | 2.28 | -0.07 | 0.01 | jj |
Co-N(H3) | 1.97 | 0.06 | 0.05 | |||
N-Co-Cl | 87.71 | -2.19 | -3.77 | |||
Co-N(C2H) | 1.94 | 0.08 | -0.01 | |||
N-Co-N | 94.31 | -2.06 | -0.63 | |||
Co-N(H2C) | 1.99 | 0.05 | -0.01 | |||
CoClO | Cobalt(III) oxide chloride | Co=O | 1.61 | -0.05 | -0.02 | m |
Co-Cl | 2.07 | 0.02 | -0.25 | |||
CoN2H10ClO2F | Co(III)(NH3)2(H2O)2ClF | Co-Cl | 2.23 | -0.01 | 0.07 | m |
Co-N | 1.97 | 0.04 | -0.01 | |||
Co-F | 1.85 | -0.08 | -0.01 | |||
Co-O | 1.97 | 0.03 | 0.03 | |||
CoC9P3H27Cl | Co(I)P3Cl (BUTDEZ) | Co-Cl | 2.22 | 0.12 | 0.16 | jj |
Co-P | 2.24 | 0.00 | 0.04 | |||
Cl-Co-P | 113.84 | -12.49 | 53.74 | |||
CoC2N4H8S2Cl2 | Co(II)S2N2 (COTUCL11) | Co-Cl | 2.26 | -0.02 | 0.03 | jj |
Co-Cl' | 2.27 | -0.05 | 0.17 | |||
Cl-Co-Cl | 107.74 | -18.89 | -2.74 | |||
Co-S | 2.30 | -0.06 | -0.19 | |||
Co-C | 3.31 | -0.06 | -0.15 | |||
CoC6N3H17Cl3 | Co(III)N3Cl3 (AMPRCO) | Co-Cl | 2.24 | -0.01 | 0.06 | jj |
Co-Cl' | 2.31 | -0.07 | 0.05 | |||
Cl-Co-Cl | 91.21 | 3.26 | 2.70 | |||
Co-N | 1.97 | 0.06 | -0.02 | |||
CoC4N2H12SCl3 | Co(III)SN2Cl3 (CATBAA) | Co-Cl | 2.28 | -0.06 | 0.04 | jj |
Cl-Co-Cl | 91.73 | 6.15 | 6.59 | |||
Co-N | 1.93 | 0.12 | 0.02 | |||
Co-S | 2.22 | 0.03 | -0.20 | |||
CoCl4 | Co(II)Cl4(2-) (DMDPCO) | Co-Cl | 2.25 | 0.00 | 0.05 | jj |
Co2C8O8 | Co2(CO)8 | Co-Co | 2.47 | 0.19 | 0.00 | m |
NiN4H12 | Ni(II)(NH3)4 | Ni-N | 2.00 | 0.02 | -0.04 | m |
NiC4N4 | Ni(II)(CN)4 | Ni-C | 1.89 | 0.09 | -0.05 | m |
C-O | 1.19 | -0.02 | -0.02 | |||
NiC5N5 | Pentacyanonickelate(II) ion | Ni-C(ap) | 2.17 | -0.20 | -0.25 | A |
Ni-C(ba) | 1.87 | 0.12 | -0.03 | |||
NiN6H18 | Ni(II)(NH3)6 | Ni-N | 1.96 | 0.19 | 0.00 | m |
NiC6N6H24 | Ni(II)(en)3 | Ni-N | 2.19 | -0.10 | -0.10 | m |
NiC8N6H26 | Ni(II)N6(2+) (AEAMNI10) | Ni-N | 2.14 | -0.07 | -0.09 | jj |
Ni-N' | 2.05 | -0.09 | -0.07 | |||
N-Ni-N' | 81.59 | 16.19 | 4.29 | |||
NiC32N8H16 | Nickel phthalocyanine | Ni-N | 1.92 | 0.03 | 0.01 | m |
NiH6O4 | cis-Ni(II)(OH)2.(H2O)2 | Ni-O | 2.01 | -0.28 | -0.07 | m |
Ni-O | 1.83 | -0.09 | 0.05 | |||
NiH6O4 | trans-Ni(II)(OH)2.(H2O)2 | Ni-O | 1.88 | -0.16 | -0.03 | m |
Ni-O | 1.94 | -0.01 | 0.18 | |||
NiH8O4 | Ni(II)(H2O)4 | Ni-O | 1.90 | -0.07 | 0.16 | m |
NiC4O4 | Ni(CO)4 | Ni-C | 1.84 | 0.02 | 0.01 | B |
NiC3NO4 | Ni(CO)3NO | Ni-C | 1.81 | 0.05 | 0.00 | m |
Ni-N | 1.88 | -0.01 | 0.05 | |||
C-Ni-N | 108.55 | 10.18 | -4.62 | |||
NiC13NH17O4 | Ni(II)C4N (VAXSUI) | Ni-N | 1.94 | -0.08 | -0.02 | jj |
Ni-C | 1.97 | 0.16 | -0.04 | |||
C-Ni-N | 135.82 | 0.10 | 1.75 | |||
Ni-C' | 1.99 | 0.10 | -0.05 | |||
NiC8N4H14O4 | Ni(II)(DMG) (NIMGLO10) | Ni-N | 1.85 | 0.00 | 0.03 | jj |
N-Ni-N | 83.06 | 1.83 | 1.52 | |||
NiH12O6 | Ni(II)(H2O)6 | Ni-O | 2.09 | -0.22 | 0.01 | m |
NiH12O6 | Ni(II)O6(2+) (JERNID) | Ni-O | 2.03 | -0.12 | 0.08 | jj |
NiC10H18O6 | Ni(II)O6 (AQACNI) | Ni-O | 2.01 | -0.17 | -0.01 | jj |
O-Ni-O | 91.62 | 2.78 | -0.96 | |||
Ni-O(H2) | 2.09 | 0.01 | 0.04 | |||
NiF | Nickel(I) fluoride | Ni-F | 1.76 | -0.10 | -0.09 | m |
NiCH3F | Methyl nickel(II) fluoride | Ni-F | 1.73 | -0.11 | -0.08 | m |
Ni-C | 1.86 | 0.06 | 0.08 | |||
F-Ni-C | 103.66 | 76.43 | 3.97 | |||
NiOF2 | Nickel(IV) oxide difluoride | Ni=O | 1.61 | -0.15 | -0.09 | m |
Ni-F | 1.73 | -0.14 | -0.07 | |||
O=Ni-F | 117.74 | 9.22 | 15.74 | |||
NiH4O2F2 | cis-Ni(II)F2.(H2O)2 | Ni-O | 1.97 | -0.06 | 0.00 | m |
Ni-F | 1.80 | -0.16 | -0.12 | |||
NiH4O2F2 | trans-Ni(II)F2.(H2O)2 | Ni-O | 1.93 | -0.08 | 0.16 | m |
Ni-F | 1.81 | -0.18 | -0.12 | |||
NiC3H8O2F2 | Ni 2O and 2F | Ni-O | 2.02 | 0.00 | -0.09 | m |
O-Ni-O | 67.60 | 0.00 | 6.87 | |||
Ni-F | 1.77 | 0.00 | -0.09 | |||
F-Ni-O | 95.79 | 0.00 | 2.57 | |||
F-Ni-O-O | 174.84 | 0.00 | 0.71 | |||
NiBC4N4H18OF4 | Ni(II)OFN4(+) (ENFBNI) | Ni-F | 2.12 | -0.36 | - | jj |
Ni-N | 2.08 | 1.61 | - | |||
F-Ni-N | 91.69 | 70.69 | - | |||
Ni-O | 2.19 | 1.51 | - | |||
O-Ni-F | 83.33 | 6.03 | - | |||
NiF6 | Nickel(IV) hexafluoride | Ni-F | 1.70 | -0.03 | 0.01 | ppp |
NiF6 | Nickel(II) hexafluoride Guessed | Ni-F | 1.90 | 4.66 | 0.01 | rrr |
NiSi2C14P2H40 | Ni(II)P2C2 (DILDAD) | Ni-P | 2.16 | -0.04 | 0.08 | jj |
Ni-S | 3.19 | 0.02 | 0.02 | |||
Ni-C | 2.07 | -0.02 | -0.02 | |||
NiP4H12 | Ni(II)(PH3)4 | Ni-P | 2.25 | 0.10 | 0.01 | m |
NiC8N2H14S2 | Ni(II)S2N2 (BAEINI) | Ni-N | 1.85 | 0.14 | 0.03 | jj |
N-Ni-N | 82.90 | 3.01 | 3.84 | |||
Ni-S | 2.17 | -0.03 | -0.02 | |||
NiC6N6H16S2 | Ni(II)(en)2(NCS)2 | Ni-N(en) | 2.10 | -0.05 | -0.13 | ppp |
Ni-N(NCS) | 2.15 | -0.14 | 0.29 | |||
N-C | 1.20 | -0.01 | -0.03 | |||
Ni-N-C | 140.00 | -2.15 | -51.93 | |||
C-S | 1.64 | -0.02 | 0.01 | |||
NiC11N2H21S2O2 | Ni complex (Square, 2S and 2N) | Ni-S | 2.20 | 0.04 | 0.06 | m |
S-Ni-S | 93.46 | -3.42 | -1.25 | |||
Ni-N | 1.93 | -0.04 | 0.01 | |||
N-Ni-S | 84.71 | -1.06 | -1.65 | |||
N-Ni-S-S | -176.46 | -6.57 | -6.53 | |||
NiC11N2H21S2O2 | Ni complex (Square, 2S and 2N fo | C-S-Ni | 106.46 | 0.00 | -1.30 | m |
NiC4H12S2F2 | cis (Me2S)2NiF2 | Ni-S | 2.24 | -0.07 | -0.12 | m |
S-Ni-S | 93.17 | 30.06 | 1.36 | |||
Ni-F | 1.82 | -0.17 | -0.11 | |||
F-Ni-S | 87.58 | 15.04 | -0.42 | |||
NiC4H12S2F2 | trans (Me2S)2NiF2 | Ni-S | 2.23 | -0.06 | -0.11 | m |
Ni-F | 1.82 | -0.17 | -0.14 | |||
F-Ni-S | 89.32 | 11.76 | -1.43 | |||
NiC7H16S2F2 | Ni 2S and 2F | Ni-S | 2.24 | -0.06 | -0.09 | m |
S-Ni-S | 91.03 | 15.17 | -2.65 | |||
Ni-F | 1.81 | -0.18 | -0.13 | |||
F-Ni-S | 88.73 | 19.22 | 3.67 | |||
F-Ni-S-S | 176.44 | -61.24 | -3.50 | |||
NiC8P2H20S2 | Ni(II)P2S2 (KUSLOZ) | Ni-S | 2.18 | 0.10 | 0.06 | jj |
Ni-P | 88.87 | -1.06 | -1.83 | |||
P-Ni-S | 82.75 | -17.60 | 0.26 | |||
NiC2N3S3 | Ni(II)S2C2(-) (CUSJUV) | Ni-S | 2.13 | 0.11 | 0.00 | jj |
Ni-S' | 2.14 | 0.15 | 0.09 | |||
S-Ni-S | 95.04 | -5.31 | 0.98 | |||
Ni-C | 1.85 | 0.10 | -0.03 | |||
NiH8S4 | Ni(II)(H2S)4 | Ni-S | 2.27 | 0.02 | -0.05 | m |
NiN4H2S4 | Ni(ii)(N2S2H)2 | Ni-S | 2.20 | -0.02 | -0.03 | m |
S-N | 1.68 | 0.03 | -0.06 | |||
N-S | 1.59 | 0.01 | 0.03 | |||
Ni-N | 1.66 | 0.00 | 0.04 | |||
N-H | 1.03 | -0.01 | 0.00 | |||
NiC8N4S4 | Ni(III)S4(-) (TROPNJ) | Ni-S | 2.14 | 0.07 | 0.13 | jj |
S-Ni-S | 92.42 | 1.02 | -0.31 | |||
NiC4S4O4 | Ni(II)S4(2-) (TOXNIA) | Ni-S | 2.19 | 0.04 | 0.03 | jj |
S-Ni-S | 92.45 | 5.20 | -2.91 | |||
NiC10N2H20S6 | Ni(II)S4Br2 (ZOTVUZ) | Ni-S | 2.44 | -0.12 | -0.11 | jj |
S-Ni-S | 87.60 | 0.63 | -1.40 | |||
Ni-N | 2.02 | -0.12 | -0.09 | |||
NiCl | Nickel(I) chloride | Ni-Cl | 2.09 | 0.06 | 0.00 | m |
NiCH3Cl | Methyl nickel(II) chloride | Ni-Cl | 2.09 | 0.08 | -0.02 | m |
Ni-C | 1.94 | -0.01 | -0.02 | |||
Cl-Ni-C | 163.55 | 14.73 | -61.84 | |||
NiH6ClO3 | Ni(II)Cl.(H2O)3 | Ni-O | 1.93 | -0.06 | 0.13 | m |
Ni-O | 1.99 | -0.14 | 0.06 | |||
Ni-Cl | 2.13 | 0.05 | -0.01 | |||
NiCl2O | Nickel(IV) oxide dichloride | Ni=O | 1.62 | -0.15 | -0.04 | m |
Ni-Cl | 2.08 | 0.08 | -0.05 | |||
O=Ni-Cl | 116.22 | 11.61 | -1.73 | |||
NiH4Cl2O2 | cis-Ni(II)Cl2.(H2O)2 | Ni-O | 2.01 | -0.15 | 0.08 | m |
Ni-Cl | 2.16 | 0.04 | 0.02 | |||
NiH4Cl2O2 | trans-Ni(II)Cl2.(H2O)2 | Ni-O | 1.92 | -0.05 | 0.13 | m |
Ni-Cl | 2.20 | 0.00 | -0.06 | |||
NiC4H12S2Cl2 | cis (Me2S)2NiCl2 | Ni-S | 2.27 | -0.09 | -0.13 | m |
S-Ni-S | 87.28 | 43.60 | 0.27 | |||
Ni-Cl | 2.19 | 0.06 | -0.03 | |||
Cl-Ni-S | 173.68 | -73.89 | 3.91 | |||
NiC4H12S2Cl2 | trans (Me2S)2NiCl2 | Ni-S | 2.26 | -0.08 | -0.11 | m |
Ni-Cl | 2.20 | 0.05 | -0.04 | |||
Cl-Ni-S | 87.41 | 11.98 | -1.69 | |||
NiC7H16S2Cl2 | Ni 2S and 2Cl | Ni-S | 2.27 | -0.08 | 0.01 | m |
S-Ni-S | 87.72 | 19.95 | 10.42 | |||
Ni-Cl | 2.19 | 0.00 | 0.04 | |||
Cl-Ni-S | 173.79 | -61.46 | -69.30 | |||
Cl-Ni-S-S | -79.93 | -44.04 | -27.78 | |||
NiH2Cl3O | Ni(II)Cl3.H2O | Ni-O | 2.03 | -0.11 | 0.10 | m |
Ni-Cl | 2.17 | 0.02 | 0.06 | |||
Ni-Cl | 2.26 | -0.01 | 0.04 | |||
NiCl4 | Nickel(II) tetrachloride D4h | Ni-Cl | 2.29 | 0.00 | 0.04 | m |
Ni2C12H10O2 | Ni2(Cp)2(CO)2 | Ni-Ni | 2.43 | 0.13 | -0.05 | m |
Ni3C17H15O2 | Ni3(Cp)3(CO)3 | Ni-Ni | 2.36 | 0.50 | -0.01 | m |
Ni-C(Cp) | 2.17 | -0.03 | -0.05 | |||
Ni-C(C=O) | 1.91 | 0.16 | -0.04 | |||
CuCH3 | Cu-CH3 | Cu-C | 1.94 | 0.01 | -0.01 | C |
CuNH3 | Cu(+) - NH3 | Cu-N | 1.92 | 0.01 | 0.02 | D |
CuCNH3 | Cu(+) - CH2NH | Cu-N | 1.93 | -0.06 | -0.07 | D |
CuCNH5 | Cu(+) - CH3NH2 | Cu-N | 1.95 | -0.06 | -0.04 | D |
CuN4H12 | Cu(II)(NH3)4 | Cu-N | 2.10 | -0.03 | -0.09 | m |
CuC8N4H24 | Cu(II)N4(2+) (ABUCUP) | Cu-N | 2.02 | 0.00 | -0.03 | jj |
N-Cu-N | 93.27 | 0.00 | -4.26 | |||
CuN6H18 | Cu(II)(NH3)6 | Cu-N | 2.37 | -0.18 | -0.04 | m |
CuC6N6H24 | Cu(II)(en)3 | Cu-N | 2.06 | 0.14 | 0.02 | jj |
Cu-N' | 2.30 | -0.11 | -0.17 | |||
CuC32N8H16 | Copper phthalocyanine | Cu-N | 1.89 | 0.11 | 0.10 | E |
N-C1 | 1.38 | 0.04 | -0.01 | |||
C1-C2 | 1.46 | 0.01 | 0.04 | |||
C2-C3 | 1.39 | 0.03 | 0.04 | |||
C3-C4 | 1.39 | -0.01 | -0.01 | |||
C4-C5 | 1.39 | 0.02 | 0.03 | |||
C5-C6 | 1.39 | 0.00 | 0.00 | |||
CuO | Cu-O | Cu-O | 1.73 | -0.12 | -0.01 | cccc |
CuH2O | Cu(+) - H2O | Cu-O | 1.93 | 0.09 | 0.02 | D |
CuCH2O | Cu(+) - CH2O | Cu-O | 1.96 | -0.12 | -0.06 | D |
CuCH4O | Cu(+) - CH3OH | Cu-O | 1.95 | 0.03 | -0.02 | D |
CuH4O3 | Copper (OH)2(H2O) | Cu-O(H2) | 2.15 | 0.37 | -0.15 | hhhhh |
Cu-O(H) | 1.89 | -0.24 | -0.06 | |||
O-Cu-O | 77.90 | -10.16 | -4.60 | |||
Cu-O(H) | 1.81 | -0.20 | -0.03 | |||
O-Cu-O | 138.50 | -21.72 | -32.53 | |||
CuH8O4 | Cu(I)(H2O)4 | Cu-O | 2.60 | -0.10 | -0.55 | m |
Cu-O' | 1.96 | 0.30 | 0.08 | |||
CuC10H14O4 | Cu(II)O4 (ACACCU) | Cu-O | 1.90 | 2.65 | -0.02 | jj |
O-Cu-O | 94.89 | -38.40 | 1.64 | |||
CuC4N2H8O4 | Copper cis-diglycine | Cu-O | 1.95 | -0.18 | -0.09 | m |
Cu-N | 2.10 | 0.08 | -0.10 | |||
O-Cu-N | 177.38 | 18.71 | 0.69 | |||
Cu-N | 2.11 | 0.02 | -0.11 | |||
O-Cu-N | 84.11 | -0.60 | 1.75 | |||
N-Cu-O-N | -145.80 | 35.92 | -3.42 | |||
Cu-O | 1.03 | -0.01 | 0.01 | |||
CuC4N2H12O4 | Cu(II)O4N2 (CUAMAC) | Cu-O | 2.02 | 0.06 | -0.06 | jj |
Cu-N | 1.99 | 0.06 | 0.02 | |||
N-Cu-O | 88.17 | -1.02 | -5.56 | |||
CuC16N5H11O4 | Copper - 3N plus 2O | Cu-O | 2.01 | -0.13 | -0.05 | m |
Cu-O' | 2.44 | 0.48 | -0.30 | |||
O-Cu-O' | 77.86 | -6.07 | 2.96 | |||
Cu-N | 1.92 | -0.02 | -0.07 | |||
Cu-N | 2.06 | 0.04 | -0.10 | |||
Cu-N | 2.07 | 0.03 | -0.11 | |||
CuC4N8H12O4 | Cu(II)N4(2+) (BUKPOM) | Cu-N | 1.98 | 0.05 | -0.01 | jj |
N-Cu-N | 79.86 | -5.11 | 0.64 | |||
CuC8N8H12O4 | Cu(III)N4(-) (BIPLUH) | Cu-N | 1.89 | 0.00 | -0.02 | jj |
N-Cu-N | 96.07 | 4.35 | 3.49 | |||
CuH12O6 | Cu(II)(H2O)6 | Cu-O | 2.17 | -0.03 | -0.11 | m |
Cu-O' | 2.00 | 0.22 | -0.02 | |||
CuN2O6 | Copper(ii) nitrate | Cu-O | 2.00 | 0.02 | -0.12 | ppp |
O-Cu-O | 70.00 | -7.40 | -3.63 | |||
O-N | 1.30 | -0.02 | -0.01 | |||
O-N-O | 120.00 | -11.76 | -10.16 | |||
CuC8N2H20O6 | Cu(II)O4N2 (ABCOPD) | Cu-N | 1.99 | 0.10 | -0.01 | jj |
Cu-O | 2.00 | -0.08 | -0.09 | |||
O-Cu-N | 91.89 | -1.92 | 1.90 | |||
Cu-O' | 2.45 | 0.00 | -0.30 | |||
CuC6N4H14O6 | Cu(II)O4N2 (AZNICU) | Cu-N | 1.97 | 0.08 | 0.01 | jj |
Cu-O | 1.99 | 0.16 | -0.03 | |||
O-Cu-N | 92.28 | -3.13 | -3.95 | |||
Cu-N' | 2.69 | -0.06 | -0.22 | |||
CuC4N6H16O6 | Cu(II)N4O2 (COPDEN) | Cu-N | 2.04 | 0.01 | 0.00 | jj |
N-Cu-N | 86.24 | -0.05 | 0.47 | |||
Cu-O | 2.59 | -0.02 | -0.51 | |||
CuC4O8 | Cu(II)O4(2-) (CACLIB) | Cu-O | 1.95 | -0.18 | 0.05 | jj |
O-Cu-O | 85.45 | 11.59 | -4.26 | |||
CuF | Copper(I) fluoride | Cu-F | 1.77 | -0.08 | -0.11 | m |
CuOF | Copper(III) oxide fluoride | Cu=O | 1.70 | -0.43 | 0.00 | m |
Cu-F | 1.75 | -0.15 | -0.25 | |||
CuF3 | Copper(II) trifluoride, anion | Cu-F | 1.84 | -0.09 | -0.12 | m |
CuF4 | Copper(II) tetrafluoride, dianio | Cu-F | 1.97 | -0.05 | -0.23 | m |
F-Cu-F | 91.98 | 16.98 | -2.36 | |||
CuH4O2F4 | Cu(II)F4(H2O)2 | Cu-F | 1.89 | 15.34 | -0.27 | ppp |
Cu-F | 2.47 | -0.68 | -0.74 | |||
Cu-O | 1.93 | 0.39 | 1.57 | |||
CuS | Copper sulfide | Cu-S | 2.05 | 0.03 | -0.46 | cccc |
CuHS | Copper hydrogen sulfide | Cu-S | 2.11 | -0.01 | -0.32 | m |
CuH2S | Cu(+) - H2S | Cu-S | 2.21 | -0.07 | -0.79 | D |
CuCH4S | Cu(+) - CH3SH | Cu-S | 2.24 | -0.15 | -0.87 | D |
CuH2S2 | Cu(SH)2 | Cu-S | 2.13 | -0.15 | 0.00 | m |
CuCl | Copper(I) chloride | Cu-Cl | 2.08 | 0.00 | -0.02 | m |
CuClO | Copper(III) oxide chloride | Cu=O | 1.71 | -0.38 | -0.03 | m |
Cu-Cl | 2.10 | -0.01 | -0.13 | |||
CuCH3Cl2 | Methyl copper(II) dichloride | Cu-C | 2.00 | -0.04 | 0.05 | m |
Cu-Cl | 2.24 | 0.02 | 0.00 | |||
CuC7N2H10Cl2 | Cu(II)N2Cl2 (AEPYCC10) | Cu-Cl | 2.27 | -0.01 | -0.14 | jj |
Cl-Cu-Cl | 92.79 | 89.81 | 1.67 | |||
Cu-N | 2.02 | -0.07 | -0.05 | |||
CuC6N3H15Cl2 | Cu(II)N3Cl2 (CLAZCU) | Cu-Cl | 2.27 | 0.12 | -0.06 | jj |
Cu-Cl' | 2.31 | 0.03 | -0.11 | |||
Cl-Cu-Cl | 94.24 | 25.80 | 10.30 | |||
Cu-N | 2.25 | -0.19 | -0.03 | |||
N-Cu-Cl | 105.83 | -7.65 | -6.20 | |||
Cu-N' | 2.06 | 0.05 | -0.04 | |||
CuH4Cl2O2 | Copper(II) dichloride, dihydrate | Cu-Cl | 2.28 | -0.12 | -0.20 | ppp |
Cu-O | 1.93 | 0.25 | 0.04 | |||
CuC2H6Cl2O2 | Cu(II)O2Cl2 (CETDCU10) | Cu-Cl | 2.24 | -0.06 | -0.15 | jj |
Cl-Cu-Cl | 95.96 | 76.22 | 15.73 | |||
Cu-O | 1.96 | 0.23 | 0.05 | |||
O-Cu-Cl | 172.06 | -65.93 | -12.48 | |||
CuC4N8H12Cl2O2 | Cu(II)Cl2O2N2 (AQCYCU) | Cu-Cl | 2.87 | 0.00 | -0.65 | jj |
Cu-N | 1.92 | 0.00 | -0.06 | |||
N-Cu-Cl | 89.24 | -0.01 | 0.30 | |||
Cu-O | 2.00 | 0.00 | 0.13 | |||
CuC6H14S2Cl2 | Cu(II)Cl2S2 (BOSMIF) | Cu-Cl | 2.23 | -0.01 | -0.02 | jj |
Cl-Cu-Cl | 99.34 | 68.56 | 15.50 | |||
Cu-S | 2.31 | 0.05 | -1.07 | |||
S-Cu-Cl | 89.70 | 6.95 | 48.90 | |||
CuCl3 | Copper(II) trichloride, anion | Cu-Cl | 2.20 | -0.01 | -0.09 | m |
Cu-Cl' | 2.23 | -0.04 | 0.02 | |||
CuCl4 | Cu(II)Cl4(2-) (AGAWIO) | Cu-Cl | 2.24 | 0.10 | -0.04 | jj |
Cl-Cu-Cl | 99.25 | 9.57 | -4.70 | |||
CuCl4 | Copper(II) tetrachloride, dianio | Cu-Cl | 2.38 | -0.04 | -0.11 | m |
Cl-Cu-Cl | 98.61 | 10.53 | -9.20 | |||
Cu2 | Cu-Cu | Cu-Cu | 2.20 | 0.15 | 0.06 | cccc |
Cu2C10N4H20O10 | Cu(II)2O10 (ACURCU02) | Cu-Cu | 2.61 | 0.32 | 0.09 | jj |
Cu-O(urea) | 2.12 | 0.02 | -0.05 | |||
Cu-O(Ac) | 1.91 | 0.03 | -0.08 | |||
Cu2C12N2H28S2C | Cu(II)2N2O2Cl2S2 (BICTAI) | Cu-Cl | 2.23 | 0.12 | 0.17 | jj |
Cu-S | 2.34 | 0.32 | -1.12 | |||
Cl-Cu-S | 96.64 | 2.41 | 13.16 | |||
Cu-O | 1.93 | -0.06 | 0.19 | |||
O-Cu-Cl | 160.15 | -11.91 | -28.36 | |||
Cu-N | 2.35 | -0.23 | 0.08 | |||
N-Cu-Cl | 102.90 | 1.80 | -8.06 | |||
Cu2Cl6 | Cu(II)2Cl6(2-) (BPYCCU) | Cu-Cu | 3.62 | 0.17 | -0.08 | jj |
Cu-Cl(t) | 2.26 | 0.00 | -0.08 | |||
Cl-Cu-Cu | 134.60 | -8.67 | -0.60 | |||
Cu-Cl(br) | 2.35 | 0.07 | -0.04 | |||
Cl-Cu-Cu | 40.02 | -0.95 | 0.16 | |||
Cu3Cl3 | Copper(I) chloride, trimer | Cu-Cu | 2.61 | 0.94 | -0.03 | m |
Cu-Cl | 2.20 | 0.00 | 0.05 | |||
Cu-Cu-Cl | 54.10 | -17.78 | 0.66 | |||
ZnC4H10 | Diethylzinc | Zn-C | 1.95 | 0.06 | -0.04 | F |
C-C-Zn | 114.50 | -1.66 | 1.37 | |||
C-Zn-C | 180.00 | -0.02 | -0.02 | |||
ZnC4H12 | Zn(II)C4(2-) (LTMEZN) | Zn-C | 2.07 | 0.18 | 0.14 | jj |
ZnC6H8 | Cyclopentadienylmethylzinc | C-C | 1.44 | -0.06 | -0.08 | G |
C-Zn | 2.28 | 0.47 | 0.54 | |||
Zn-C(H3) | 1.90 | 0.09 | -0.01 | |||
ZnC6H14 | Di-n-propylzinc | C-C-C | 113.60 | -2.43 | -2.10 | F |
Zn-C | 1.95 | 0.06 | -0.05 | |||
Zn-C-C | 114.50 | -1.33 | 1.52 | |||
C-Zn-C | 180.00 | 0.10 | 0.00 | |||
ZnN4H12 | Zn(II)N4(2+) (FUZCUY) | Zn-N | 2.05 | -0.02 | 0.00 | jj |
N-Zn-N | 108.97 | 0.24 | 1.02 | |||
ZnC6N6H24 | Zn(II)(En)3 | Zn-N | 2.27 | -0.09 | -0.01 | m |
ZnC6N6H24 | Zn(II)N6(2+) (CIBKIH) | Zn-N | 2.21 | -0.04 | 0.03 | jj |
N-Zn-N | 79.83 | 2.25 | 0.07 | |||
ZnC12N6H30 | Zn[(C6H9)(NH2)3]2(++) | Zn-N | 2.27 | -0.09 | -0.01 | m |
ZnC16N5H11O4 | ZnN3O2 | Zn-O | 2.40 | 2.57 | -0.08 | m |
Zn-O | 1.99 | -0.06 | 0.04 | |||
Zn-N | 1.98 | -0.07 | -0.05 | |||
Zn-N | 2.16 | -0.15 | -0.09 | |||
ZnC10H16O5 | Zn(II)O5 (ACACZM01) | Zn-O | 2.02 | 0.27 | 0.32 | jj |
O-Zn-O | 107.70 | -18.46 | -17.44 | |||
Zn-O | 2.12 | -0.21 | -0.13 | |||
ZnH10O6 | Zn(OH)2.(H2O)4 | Zn-O(H) | 1.94 | -0.01 | 0.06 | m |
Zn-O(H2) | 2.34 | -0.04 | -0.08 | |||
ZnH11O6 | Zn(II)(H2O)5.OH | Zn-O(H) | 1.87 | 0.10 | 0.15 | m |
ZnH12O6 | Zn(II)(H2O)6 | Zn-O | 2.14 | -0.04 | 0.00 | m |
ZnH12O6 | Zn(II)O6(2+) (ZNAQBS) | Zn-O | 1.98 | 0.11 | 0.15 | jj |
ZnC4H10O6 | Zn(II)O6 (ZNAQAC02) | Zn-O | 2.20 | -0.02 | 0.11 | jj |
O-O | 2.15 | 0.02 | 0.04 | |||
O-O-Zn | 60.78 | -4.05 | -5.93 | |||
Zn-O | 2.00 | 0.00 | 0.08 | |||
ZnC10N2H12O8 | Zinc(II) (EDTA) | Zn-N | 2.30 | -0.28 | -0.04 | m |
Zn-O | 2.08 | -0.18 | 0.02 | |||
ZnC6H3O12 | H3Zn(Ox)3 | Zn-O | 2.03 | -0.18 | 0.05 | m |
Zn-O | 2.37 | 1.09 | -0.13 | |||
ZnC4N2H12S2 | Zn(II)S2N2 (XUSTAG) | Zn-S | 2.29 | -0.11 | -0.10 | jj |
Zn-N | 2.05 | 0.10 | 0.08 | |||
S-Zn-N | 91.21 | -0.41 | -1.89 | |||
ZnC4N2H6S2O5 | Zn(II)O3S2 (GAYZIP) | Zn-S | 2.37 | -0.09 | -0.08 | jj |
Zn-O | 2.10 | -0.02 | -0.02 | |||
O-Zn-S | 84.69 | 2.70 | -1.27 | |||
Zn-O | 1.99 | 0.26 | 0.23 | |||
ZnC3H9S3 | [Zn(CH3S)3](-) | Zn-S | 2.31 | -0.10 | -0.08 | m |
ZnC4H12S4 | [Zn(CH3S)4](=) | Zn-S | 2.49 | -0.11 | -0.07 | m |
ZnC12H22S4O2 | Zn(II)S4O2 (TEDVIH) | Zn-S | 2.54 | -0.04 | -0.05 | jj |
S-Zn-S | 88.23 | 1.54 | -2.52 | |||
Zn-O | 2.09 | -0.15 | -0.09 | |||
O-Zn-S | 80.20 | 0.30 | -2.33 | |||
ZnC11N2H23Cl | Zn(II)N2CCl (CLPDZN) | Zn-Cl | 2.26 | -0.04 | 0.00 | jj |
Zn-N | 2.16 | -0.01 | -0.01 | |||
Zn-C | 2.03 | -0.02 | -0.14 | |||
ZnC6NH14ClO3 | Zn(II)O3NCl (CEAMZN) | Zn-Cl | 2.27 | -0.15 | -0.05 | jj |
Zn-O | 2.14 | -0.27 | -0.26 | |||
O-Zn-Cl | 95.80 | 1.46 | 3.49 | |||
Zn-N | 1.49 | -0.15 | -0.12 | |||
ZnCl2 | Zinc dichloride | Zn-Cl | 2.06 | 0.00 | -0.03 | iiii |
Cl-Zn-Cl | 180.00 | 0.00 | 0.00 | |||
ZnC4N2H6Cl2 | Zn(II)N2Cl2 (ZNACET) | Zn-N | 1.95 | 0.02 | -0.04 | jj |
N-Zn-N | 100.91 | 20.57 | 12.66 | |||
Zn-Cl | 2.18 | -0.02 | 0.03 | |||
ZnC5N2H14Cl2 | Zn(II)N2Cl2 (CAHGEX) | Zn-Cl | 2.21 | -0.04 | 0.02 | jj |
Cl-Zn-Cl | 108.19 | 40.66 | 30.22 | |||
Zn-N | 2.02 | 0.03 | 0.06 | |||
ZnH4Cl2O2 | Zn(II)O2Cl2 (DUCNEU) | Zn-Cl | 2.20 | -0.08 | -0.05 | jj |
Cl-Zn-Cl | 122.54 | 28.00 | 35.39 | |||
Zn-O | 2.00 | 0.13 | 0.09 | |||
ZnC4N3H9SCl2 | Zn(II)SNCl2 (CATSZN) | Zn-Cl | 2.25 | -0.04 | -0.01 | jj |
Cl-Zn-Cl | 111.01 | 27.78 | 15.69 | |||
Zn-S | 2.30 | 0.01 | 0.03 | |||
Zn-N | 2.12 | 0.10 | 0.06 | |||
ZnC2N4H8S2Cl2 | Zn(II)S2Cl2 (CLSTUZ) | Zn-Cl | 2.31 | -0.02 | 0.00 | jj |
Cl-Zn-Cl | 106.14 | -9.30 | 2.16 | |||
Zn-S | 2.34 | -0.10 | 0.01 | |||
ZnCl4 | Zn(II)Cl4(2-) (ABDZNC20) | Zn-Cl | 2.31 | -0.03 | 0.08 | jj |
Zn2C12N4H24S8 | Zn2[S2C-NMe2]4 | Zn-S | 2.42 | -0.17 | -0.02 | m |
S-S | 3.01 | 0.03 | 0.01 | |||
S-C | 1.73 | 0.01 | -0.01 | |||
GaH | Gallium hydride | Ga-H | 1.66 | -0.14 | -0.12 | cccc |
GaC3H9 | Trimethyl gallium | Ga-C | 1.99 | -0.01 | -0.03 | m |
GaC6H15 | Triethyl gallium | Ga-C | 2.00 | -0.01 | -0.03 | m |
GaC7H11 | Ga(III)C3 (DMGACP) | Ga-C | 1.97 | 0.00 | -0.02 | jj |
C-Ga-C | 127.04 | -4.30 | -5.99 | |||
Ga-C | 2.21 | -0.21 | -0.25 | |||
GaC12H18 | Ga(III)(C6)(+) (CUTTUG) | Ga-C | 2.81 | 0.41 | -0.31 | jj |
GaC9H11O2 | Ga(III)O2C2 (BEZHAP) | Ga-C | 1.96 | 0.01 | 0.00 | jj |
C-Ga-C | 133.31 | 2.26 | -1.24 | |||
Ga-O | 2.02 | -0.04 | -0.05 | |||
GaH3O3 | Ga(OH)3 | Ga-O | 1.81 | 0.00 | -0.02 | m |
GaC3H9O3 | Trimethoxy gallium | Ga-O | 1.81 | 0.02 | -0.01 | m |
GaC15H21O6 | Ga(III)O6 (ACACGA) | Ga-O | 1.96 | -0.01 | -0.01 | jj |
O-Ga-O | 91.27 | 2.27 | 5.21 | |||
Ga-C | 3.28 | -0.04 | -0.08 | |||
GaC18H12O6 | Ga(III)(ortho-C6H4O2)3(3-) | Ga-O | 2.06 | -0.06 | -0.06 | m |
GaC10N2H12O8 | Gallium (III) EDTA | Ga-N | 2.21 | -0.06 | -0.06 | m |
Ga-O | 1.96 | -0.04 | -0.04 | |||
GaC10N2H15O9 | Ga(III)(EDTA) (EDTAGA01) | Ga-O | 1.93 | -0.01 | -0.02 | jj |
Ga-O | 1.95 | 0.12 | 0.15 | |||
O-Ga-O | 94.99 | -15.75 | -8.39 | |||
Ga-N | 2.08 | 0.02 | 0.00 | |||
GaC6O12 | Ga(III)O6(3-) (COKFIR) | Ga-O | 1.97 | 0.02 | 0.01 | jj |
O-Ga-O | 82.59 | -0.75 | 0.56 | |||
GaF | Gallium fluoride | Ga-F | 1.77 | 0.00 | 0.00 | cccc |
GaC2H6F2 | Ga(III)C2F2(-) (CUPQUZ) | Ga-F | 1.84 | -0.03 | -0.03 | jj |
F-Ga-F | 98.74 | 3.83 | 4.07 | |||
Ga-C | 1.97 | 0.02 | 0.01 | |||
C-Ga-F | 106.98 | 0.10 | 0.94 | |||
GaC2NH6F2 | [Ga(III)F2.(Me2N)](+) | Ga-F | 1.75 | 0.00 | -0.03 | m |
Ga-N | 1.96 | -0.03 | -0.02 | |||
GaF3 | Gallium trifluoride | Ga-F | 1.73 | 0.03 | 0.00 | iiii |
GaF6 | Ga(III)F6(3-) (BUYFOQ01) | Ga-F | 1.90 | -0.03 | -0.03 | jj |
GaC3H9SO2 | Ga(CH3O)2(CH3S) | Ga-O | 1.82 | 0.00 | -0.01 | m |
Ga-S | 2.20 | 0.04 | -0.01 | |||
GaH2SF2 | [Ga(III)F2](+).H2S | Ga-F | 1.75 | 0.00 | -0.02 | m |
Ga-S | 2.39 | -0.07 | -0.09 | |||
GaC15N3H30S6 | Ga(III)S6 (EDTCGA01) | Ga-S | 2.46 | -0.01 | -0.04 | jj |
S-Ga-S | 73.79 | -1.25 | -0.90 | |||
GaCl | Gallium chloride | Ga-Cl | 2.20 | 0.05 | -0.01 | cccc |
GaC3H9Cl | Chlorotrimethyl gallium, anion | Ga-Cl | 2.38 | -0.10 | -0.08 | H |
Ga-C | 2.05 | -0.03 | -0.05 | |||
GaC2H6Cl2 | Dichlorodimethyl gallium, anion | Ga-Cl | 2.28 | -0.06 | -0.03 | H |
Ga-C | 1.98 | 0.01 | 0.00 | |||
GaC5N2H15Cl2 | Ga(III)CNCl2 (AFAJUM) | Ga-Cl | 2.20 | -0.06 | -0.03 | jj |
Cl-Ga-Cl | 105.60 | 4.02 | 6.40 | |||
Ga-N | 2.02 | 0.07 | 0.08 | |||
Ga-C | 1.93 | 0.02 | 0.02 | |||
GaC10N2H23Cl2 | Ga(III)N2Cl2 (ABISOT) | Ga-Cl | 2.21 | -0.08 | -0.03 | jj |
Cl-Ga-Cl | 106.97 | 4.91 | 5.61 | |||
Ga-N | 2.02 | 0.04 | 0.04 | |||
N-Ga-Cl | 102.55 | -3.76 | -6.93 | |||
GaCl3 | Gallium trichloride | Ga-Cl | 2.14 | -0.05 | -0.04 | m |
GaCH3Cl3 | Trichloromethyl gallium, anion | Ga-Cl | 2.22 | -0.05 | -0.01 | H |
Ga-C | 1.93 | 0.04 | 0.04 | |||
GaNH3Cl3 | Gallium trichloride-ammonia | Ga-N | 2.06 | 0.00 | 0.04 | g |
Ga-Cl | 2.14 | -0.03 | -0.01 | |||
Cl-Ga-Cl | 86.25 | 20.67 | 18.34 | |||
GaCl4 | Ga(III)Cl4(-) (AMIFIL) | Ga-Cl | 2.13 | 0.02 | 0.05 | jj |
GaCl4 | Gallium tetrachloride, anion | Ga-Cl | 2.17 | -0.02 | 0.01 | H |
Ga2C14N4H26 | Ga(III)2N4C4 (DMPZGA) | Ga-Ga | 3.84 | -0.16 | -0.05 | jj |
Ga-C | 1.96 | 0.03 | 0.01 | |||
C-Ga-Ga | 120.73 | -3.35 | -1.79 | |||
Ga-N | 1.99 | 0.02 | 0.00 | |||
Ga2O | Gallium(I) oxide | Ga-O | 1.82 | -0.06 | -0.04 | g |
Ga-O-Ga | 142.90 | 36.93 | 37.95 | |||
Ga2C10N2H24O2 | Ga(III)2N2O2C4 (BARNEO) | Ga-N | 2.05 | -0.04 | -0.02 | jj |
Ga-C | 1.98 | 0.00 | -0.01 | |||
C-Ga-N | 106.83 | -1.28 | -1.11 | |||
Ga-O | 1.89 | 0.05 | 0.05 | |||
Ga2C6H12O4 | Ga(III)2O4C4 (DMGAOX) | Ga-O | 2.05 | -0.03 | -0.04 | jj |
O-Ga-O | 78.47 | 3.89 | 7.20 | |||
Ga-C | 1.95 | 0.01 | 0.00 | |||
Ga2H4Cl2 | Ga2Cl2H4 | Ga-Ga | 3.24 | 0.60 | 0.46 | I |
Ga-Cl | 2.35 | 0.13 | 0.06 | |||
Ga-H | 1.56 | 2.51 | 2.74 | |||
Ga2Cl6 | Gallium trichloride, dimer | Ga-Cl(b) | 2.30 | -0.05 | 0.02 | ppp |
Ga-Cl(t) | 2.10 | -0.01 | 0.00 | |||
GeH4 | Germane | Ge-H | 1.53 | -0.01 | 0.00 | J |
GeCH6 | Methylgermane | Ge-C | 1.95 | -0.01 | 0.01 | qqq |
Ge-H | 1.53 | -0.01 | 0.00 | |||
C-H | 1.08 | 0.01 | 0.01 | |||
GeC2H8 | Ethylgermane | Ge-C | 1.95 | 0.00 | 0.03 | d |
C-C | 1.54 | -0.03 | -0.03 | |||
Ge-C-C | 112.20 | -2.34 | 0.09 | |||
Ge-H | 1.52 | -0.01 | 0.00 | |||
H-Ge-C | 109.70 | -0.53 | -1.74 | |||
GeC2H8 | Dimethylgermane | Ge-H | 1.53 | -0.01 | -0.02 | K |
H-Ge-H | 108.70 | 1.40 | 4.46 | |||
Ge-C | 1.95 | -0.01 | 0.00 | |||
C-Ge-C | 110.00 | 0.06 | -1.84 | |||
GeC3H10 | Trimethylgermane | Ge-H | 1.52 | 0.00 | -0.01 | d |
Ge-C | 1.95 | -0.01 | 0.00 | |||
H-Ge-C | 109.30 | 0.00 | 0.92 | |||
GeC4H12 | Tetramethylgermanium | Ge-C | 1.95 | 0.00 | 0.00 | L |
C-H | 1.12 | -0.03 | -0.03 | |||
GeCNH3 | Cyanogermane | Ge-C | 1.92 | -0.05 | -0.04 | d |
C-N | 1.16 | 0.00 | 0.00 | |||
GeN3H3 | Germylazide | Ge-H | 1.50 | 0.01 | 0.02 | M |
Ge-N | 1.87 | 0.01 | -0.02 | |||
GeO | Germanium oxide | Ge-O | 1.62 | -0.06 | -0.03 | cccc |
GeCNH3O | Germyl isocyanate | Ge-H | 1.53 | -0.01 | -0.01 | N |
Ge-N | 1.83 | -0.04 | -0.04 | |||
GeC15H21O6 | GeO6(+) (ACACGE) | Ge-O | 1.87 | -0.09 | 0.00 | jj |
O-Ge-O | 93.05 | 3.05 | 0.69 | |||
GeF | Germanium fluoride | Ge-F | 1.75 | -0.20 | 0.00 | O |
GeH3F | Fluorogermane | Ge-F | 1.73 | -0.22 | 0.04 | g |
Ge-H | 1.52 | 0.01 | -0.01 | |||
F-Ge-H | 106.00 | 3.39 | 2.05 | |||
GeCH5F | Methylgermanium fluoride dihydri | Ge-F | 1.74 | -0.23 | 0.04 | kkkk |
Ge-C | 1.93 | 0.02 | 0.00 | |||
C-Ge-F | 106.05 | 2.11 | -1.77 | |||
Ge-H | 1.52 | 0.01 | -0.02 | |||
C-Ge-H | 113.92 | -4.83 | -1.26 | |||
GeC6NH12O3F | GeNO3F (GAQMEQ) | Ge-F | 1.78 | -0.38 | -0.09 | jj |
Ge-O | 1.77 | -0.04 | 0.02 | |||
F-Ge-O | 91.37 | 5.57 | 5.52 | |||
Ge-N | 2.01 | 0.19 | 0.18 | |||
GeC12H8O4F | GeN4F(-) (BEGLII) | Ge-F | 1.73 | -0.34 | -0.02 | jj |
Ge-O | 1.84 | -0.02 | 0.03 | |||
O-Ge-F | 100.09 | -4.18 | -8.95 | |||
GeF2 | Germanium difluoride | Ge-F | 1.73 | -0.11 | 0.02 | iiii |
F-Ge-F | 97.20 | -2.96 | 0.12 | |||
GeC2H6F2 | Dimethylgermanium difluoride | Ge-F | 1.74 | -0.28 | 0.00 | P |
F-Ge-F | 105.40 | 0.87 | -1.56 | |||
Ge-C | 1.93 | 0.04 | -0.04 | |||
C-Ge-F | 107.40 | 2.10 | 0.11 | |||
GeC14N2H24O2F2 | GeC2O2F2 (LIBZAX) | Ge-F | 1.80 | -0.35 | -0.07 | jj |
Ge-O | 2.19 | -0.15 | -0.06 | |||
O-Ge-F | 90.30 | -9.23 | -14.05 | |||
Ge-C | 1.95 | 0.08 | 0.01 | |||
GeCH3F3 | Trifluoromethylgermane | Ge-C | 1.90 | 0.07 | -0.04 | g |
Ge-F | 1.71 | -0.29 | 0.00 | |||
F-Ge-C | 113.20 | -2.57 | -0.02 | |||
GeC10N2H10F4 | GeF4N2 (HUMCOH) | Ge-F | 1.77 | -0.29 | -0.04 | jj |
F-Ge-F | 89.93 | -0.01 | -1.28 | |||
Ge-N | 2.02 | 0.18 | 0.06 | |||
GeF6 | GeF6(2-) (IWOQOA) | Ge-F | 1.78 | -0.20 | 0.00 | jj |
GeC3F11 | GeC3F2(-) (FEXFUJ) | Ge-F | 1.80 | -0.37 | -0.03 | jj |
Ge-C | 1.97 | 0.14 | 0.02 | |||
C-Ge-F | 92.14 | -1.44 | 0.09 | |||
GeSiH6 | Germylsilane | Ge-Si | 2.36 | 0.00 | 3.40 | d |
Ge-H | 1.53 | -0.01 | -0.03 | |||
Si-H | 1.48 | -0.02 | 0.00 | |||
GeSiF6 | GeF3-SiF3 | Ge-Si | 2.41 | 0.05 | -0.35 | m |
Ge-F | 1.76 | -0.36 | -0.02 | |||
Si-F | 1.60 | -0.04 | -0.05 | |||
GeS | Germanium sulfide | Ge-S | 2.01 | 0.03 | 0.00 | cccc |
GeCNH3S | Germyl isothiocyanate | Ge-H | 1.52 | 0.00 | 0.00 | g |
Ge-N | 1.82 | -0.01 | -0.03 | |||
H-Ge-N | 106.90 | 0.17 | -0.87 | |||
C-N | 1.14 | 0.04 | 0.04 | |||
GePH3SF2 | Difluoro(germylthio)phosphine | Ge-S | 2.26 | 0.00 | -0.01 | g |
P-S | 2.12 | 0.00 | -0.05 | |||
Ge-S-P | 99.00 | 1.99 | 2.17 | |||
Ge-H | 1.54 | -0.02 | -0.01 | |||
S-Ge-H | 110.00 | 6.93 | 2.44 | |||
P-F | 1.59 | -0.02 | -0.01 | |||
S-P-F | 99.90 | 5.82 | 1.72 | |||
GeC6N2H6S2 | GeC2S2 (ASOWAG) | Ge-S | 2.29 | -0.03 | -0.01 | jj |
Ge-C | 1.94 | -0.03 | -0.04 | |||
C-Ge-S | 113.89 | 0.50 | 0.08 | |||
GeH3Cl | Chlorogermane | Ge-Cl | 2.15 | 0.04 | 0.04 | qqq |
Ge-H | 1.54 | -0.03 | -0.02 | |||
H-Ge-H | 111.00 | 2.57 | 3.28 | |||
GeC3H9Cl | Trimethylchlorogermane | Ge-Cl | 2.17 | 0.02 | 0.03 | Q |
Ge-C | 1.94 | -0.02 | -0.03 | |||
C-Ge-Cl | 106.60 | -2.08 | -1.32 | |||
GeC12H8ClO4 | GeO4Cl(-) (CLDXGE) | Ge-Cl | 2.18 | -0.05 | -0.05 | jj |
Ge-O | 1.84 | -0.04 | 0.03 | |||
O-Ge-Cl | 102.71 | -5.79 | -8.45 | |||
GeClF3 | Chlorotrifluorogermane | Ge-Cl | 2.07 | 0.07 | -0.01 | d |
Ge-F | 1.69 | -0.31 | 0.00 | |||
F-Ge-F | 107.50 | 4.58 | 1.92 | |||
GeC12H8S2ClO2 | GeS2O2Cl(-) (CUTKOR) | Ge-O | 1.90 | -0.05 | 0.00 | jj |
Ge-S | 2.23 | -0.04 | 0.00 | |||
O-Ge-S | 89.42 | 0.45 | -1.35 | |||
Ge-Cl | 2.19 | -0.02 | -0.02 | |||
GeCl2 | GeCl2 (DIOXGC) | Ge-Cl | 2.31 | -0.09 | -0.13 | jj |
Cl-Ge-Cl | 95.23 | 4.56 | 5.26 | |||
GeCl2 | Germanium dichloride | Ge-Cl | 2.19 | 0.04 | 0.00 | iiii |
Cl-Ge-Cl | 100.40 | -0.20 | 0.06 | |||
GeC2H6Cl2 | Dimethylgermanium dichloride | Ge-Cl | 2.14 | 0.01 | 0.02 | R |
Cl-Ge-Cl | 105.00 | -1.98 | 1.55 | |||
Ge-C | 1.93 | -0.04 | -0.04 | |||
C-Ge-Cl | 108.00 | -0.48 | -0.19 | |||
GeC4H8S3Cl2 | GeCl2S2 (CTTGER) | Ge-Cl | 2.15 | 0.00 | 0.00 | jj |
Cl-Ge-Cl | 97.76 | -3.07 | 3.95 | |||
Ge-S | 2.19 | -0.04 | 0.01 | |||
GeCl3 | GeCl3(-) (FASSUO) | Ge-Cl | 2.31 | -0.03 | -0.03 | jj |
Ge-Cl | 2.30 | -0.01 | -0.01 | |||
Cl-Ge-Cl | 100.84 | -0.69 | 0.18 | |||
GeHCl3 | Trichlorogermane | Ge-Cl | 2.11 | -0.01 | 0.01 | d |
GeCH3Cl3 | Trichloromethylgermane | Ge-Cl | 2.13 | -0.02 | 0.00 | d |
C-Ge-Cl | 106.00 | 7.78 | 5.07 | |||
GeC3H5Cl3O2 | GeCCl3 (BOSBIU01) | Ge-Cl | 2.13 | -0.02 | 0.00 | jj |
Cl-Ge-Cl | 106.46 | 9.34 | 2.91 | |||
Ge-C | 1.95 | -0.03 | -0.04 | |||
GeCl4 | Germanium tetrachloride | Ge-Cl | 2.11 | -0.03 | -0.01 | S |
MnGeC8O5F9 | Mn(CO)5Ge (BUSVOA) | Mn-Ge | 2.41 | -0.01 | 0.00 | jj |
Mn-C | 1.86 | 0.02 | 0.01 | |||
C-Mn-Ge | 86.89 | -0.14 | 0.78 | |||
Mn-C' | 1.86 | -0.01 | -0.02 | |||
Ge2H6 | Digermane | Ge-Ge | 2.40 | 0.03 | 0.08 | qqq |
Ge-H | 1.54 | -0.02 | -0.01 | |||
H-Ge-H | 106.40 | 3.10 | 4.40 | |||
Ge2C12H30 | Hexaethyl digermane | Ge-Ge | 2.49 | -0.04 | 0.00 | m |
Ge-C | 2.01 | -0.04 | -0.05 | |||
Ge2C6H18O | Bis(trimethylgermanium) oxide | Ge-O | 1.77 | -0.11 | -0.03 | T |
Ge-O-Ge | 141.00 | 39.11 | 26.89 | |||
Ge-C | 1.98 | -0.03 | -0.05 | |||
Ge2P2H6F2 | 1,1-Difluoro-2,2-digermyldiphosp | P-F | 1.58 | 0.00 | 0.00 | g |
P-P | 2.18 | -0.30 | 0.02 | |||
P-P-F | 98.90 | 10.65 | 1.17 | |||
Ge-P | 2.32 | -0.04 | -0.03 | |||
Ge-P-P | 95.70 | 30.51 | 4.37 | |||
Ge-P-Ge | 98.60 | 27.52 | 8.87 | |||
Ge-H | 1.51 | 0.01 | 0.02 | |||
Ge2C4H4Cl4 | Ge2C4Cl4 (CGECHD10) | Ge-Cl | 2.14 | 0.00 | 0.00 | jj |
Ge-C | 2.00 | -0.11 | -0.10 | |||
C-Ge-Cl | 109.83 | -1.41 | -0.67 | |||
Ge3PH9 | Trigermylphosphine | P-Ge | 2.31 | -0.04 | -0.01 | g |
Ge-P-Ge | 95.70 | 23.46 | 8.84 | |||
Ge-H | 1.49 | 0.03 | 0.04 | |||
P-Ge-H | 110.30 | -3.17 | -4.37 | |||
Ge3C3H6Cl6 | Ge3C3Cl6 (FITGOF) | Ge-Cl | 2.14 | 0.02 | 0.01 | jj |
Cl-Ge-Cl | 104.27 | 2.21 | 3.45 | |||
Ge-C | 1.93 | -0.02 | -0.03 | |||
AsH2 | Arsine radical | As-H | 1.52 | -0.01 | 0.00 | g |
H-As-H | 90.70 | 6.45 | 5.29 | |||
AsH3 | Arsine | As-H | 1.51 | 0.01 | 0.00 | U |
H-As-H | 92.08 | 2.82 | 3.79 | |||
C3AsH9 | Trimethylarsine | As-C | 1.96 | 0.02 | -0.01 | ppp |
C-As-C | 96.00 | 4.28 | 5.30 | |||
C4AsH12 | As(V)C4(+) (MASINC10) | As-C | 1.96 | -0.07 | -0.08 | jj |
AsNH4 | AsH2-NH2 | As-N | 1.90 | -0.08 | -0.12 | m |
C3AsNH6 | As(III)C3 (CNMARS) | As-C | 1.93 | 0.04 | 0.01 | jj |
C-As-C | 104.77 | -2.93 | -1.95 | |||
C3AsN3 | Arsenic tricyanide | As-C | 1.90 | -0.03 | -0.04 | ppp |
C-As-C | 92.00 | 5.64 | 7.47 | |||
As-C-N | 171.00 | 5.56 | 6.30 | |||
C3AsH9O | As(V)C3O (ASOXCA) | As-O | 1.66 | -0.06 | -0.03 | jj |
As-C | 1.86 | 0.07 | 0.05 | |||
C-As-O | 112.46 | 0.32 | 2.05 | |||
AsH3O3 | As(OH)3 | As-O | 1.83 | -0.05 | -0.07 | m |
C6AsH7O3 | As(V)O3C (ARSACP) | As-C | 1.91 | -0.03 | -0.04 | jj |
As-O | 1.73 | 0.05 | 0.05 | |||
O-As-C | 106.59 | -5.38 | -8.10 | |||
As=O | 1.62 | -0.05 | -0.05 | |||
AsH2O4 | As(V)O4(-) (DAYQAV) | As-O | 1.70 | 0.14 | 0.14 | jj |
As=O | 1.66 | -0.07 | -0.06 | |||
O-As=O | 105.37 | 3.09 | 0.99 | |||
C4AsH9O5 | As(V)O5 (HTOASP) | As-O | 1.79 | 0.04 | 0.02 | jj |
O-As-O | 89.03 | -1.38 | -2.49 | |||
As-O | 1.71 | 0.07 | 0.06 | |||
AsF3 | Arsenic trifluoride | As-F | 1.71 | 0.01 | 0.01 | ppp |
F-As-F | 96.20 | 1.63 | 3.63 | |||
AsF5 | Arsenic pentafluoride | As-F(ax) | 1.71 | -0.04 | -0.07 | qqq |
As-F(eq) | 1.66 | 0.01 | -0.01 | |||
AsF6 | As(V)F6(-) (BONMOG) | As-F | 1.70 | 0.02 | 0.00 | jj |
C3AsF9 | Triperfluoromethylarsine | As-C | 2.05 | -0.06 | -0.07 | ppp |
C-As-C | 100.00 | -3.27 | -0.54 | |||
Si3AsH9 | Trisilylarsine | As-Si | 2.35 | -0.04 | -0.02 | g |
Si-As-Si | 94.10 | 7.32 | 11.73 | |||
Si-H | 1.47 | 0.00 | 0.03 | |||
C4AsN2H10Cl | As(III)N2Cl (LEWVIS) | As-Cl | 2.39 | -0.18 | -0.11 | jj |
As-N | 1.77 | 0.07 | -0.03 | |||
N-As-Cl | 100.95 | 2.49 | 5.17 | |||
AsCl3 | Arsenic trichloride | As-Cl | 2.16 | 0.01 | 0.02 | ppp |
Cl-As-Cl | 98.70 | -0.29 | 1.64 | |||
C3AsNH9Cl3 | As(III)NCl3 (ASCTMA) | As-Cl | 2.19 | 0.01 | 0.00 | jj |
As-Cl | 2.38 | -0.20 | -0.16 | |||
Cl-As-Cl | 93.50 | 1.48 | 5.42 | |||
As-N | 2.29 | 0.04 | 0.14 | |||
AsCl5 | Arsenic pentachloride | As-Cl(eq) | 2.21 | -0.06 | -0.05 | m |
As-Cl(ax) | 2.28 | -0.10 | -0.07 | |||
C2As2H6 | AsAsC (ARSMET) | As-As | 2.40 | -0.10 | -0.27 | jj |
As-C | 2.17 | -0.21 | -0.22 | |||
C-As-As | 97.04 | 10.06 | 7.46 | |||
As2O2F8 | As(V)F4O2(2-) (PYDFAS) | As-As | 2.69 | 0.11 | 0.14 | jj |
As-F | 1.77 | -0.03 | -0.04 | |||
F-As-As | 134.20 | -0.40 | -2.29 | |||
As-F | 1.71 | 0.02 | 0.01 | |||
As-O | 1.81 | 0.03 | 0.01 | |||
O-As-As | 42.00 | -1.69 | -3.18 | |||
C4As2F12 | As(III)2C4 (HIRCIU) | As-As | 2.46 | 0.15 | -0.01 | jj |
As-C | 2.01 | -0.01 | -0.02 | |||
C-As-As | 91.92 | 3.45 | 6.68 | |||
C4As2H12S2 | As(V)(III)C4S2 (DMSARS) | As-As | 3.35 | 0.24 | 0.25 | jj |
As-C | 1.95 | -0.01 | -0.05 | |||
C-As-As | 141.88 | -8.08 | -7.34 | |||
As-S | 2.21 | 0.04 | 0.07 | |||
S-As-As | 42.50 | -4.19 | -3.46 | |||
TiC10As2H10F12 | Ti(IV)Cp2F2 (VAJXEJ) | Ti-C | 2.36 | 0.05 | 0.29 | jj |
Ti-As | 3.80 | -0.02 | -0.57 | |||
As-Ti-C | 84.86 | -3.15 | 2.33 | |||
Ti-F | 2.00 | 0.06 | 0.11 | |||
F-Ti-C | 84.11 | 9.16 | 7.03 | |||
TiC18As2H34S2C | Ti(IV)As2S2Cl2 (CIRHUG) | Ti-As | 2.69 | 0.01 | 0.02 | jj |
Ti-Cl | 2.32 | -0.07 | 0.14 | |||
Cl-Ti-As | 83.64 | 2.36 | -6.14 | |||
Ti-S | 2.33 | -0.03 | -0.10 | |||
S-Ti-As | 85.80 | 1.02 | 2.85 | |||
C5As3H9S3 | As(III)S2C (MARSTA) | As-As | 3.65 | 0.00 | 0.02 | jj |
As-S | 2.24 | 0.00 | 0.04 | |||
S-As-As | 35.62 | -0.34 | 0.85 | |||
As-C | 1.99 | 0.00 | -0.05 | |||
C2As4H4O4 | As(III)O2C (ASOXAD) | As-As | 3.39 | -0.08 | -0.06 | jj |
As-C | 1.96 | 0.01 | 0.01 | |||
C-As-As | 30.64 | 2.08 | 1.42 | |||
As-O | 1.80 | 0.00 | 0.02 | |||
As4O6 | As4O6 | As-O | 1.84 | -0.05 | -0.03 | m |
C5As5H15 | As(III)As2C (ASMETH) | As-As | 2.44 | 0.09 | -0.01 | jj |
Al-As-As | 99.99 | 5.75 | 6.54 | |||
As-C | 1.96 | 0.03 | 0.01 | |||
H2Se | Hydrogen selenide | SeH | 1.46 | 0.00 | 0.00 | ppp |
HSeH | 91.00 | 2.77 | -1.22 | |||
CSe | Selenium carbide | Se-C | 1.68 | -0.10 | -0.03 | cccc |
CH4Se | Methylselenium hydride | C-Se | 1.96 | -0.02 | -0.01 | qqq |
C-H | 1.09 | 0.00 | 0.01 | |||
Se-H | 1.47 | -0.01 | -0.01 | |||
C2H6Se | Ethyl selanol (anti) | Se-H | 1.44 | 0.03 | 0.03 | V |
Se-C | 1.96 | 0.01 | 0.01 | |||
H-Se-C | 93.50 | 1.91 | 0.06 | |||
Se-C-C | 108.70 | -0.65 | 0.75 | |||
C2H6Se | Dimethylselenium | Se-C | 1.94 | 0.00 | 0.01 | W |
C-Se-C | 96.20 | 2.37 | 0.97 | |||
C4H4Se | Selenophene | Se-C2 | 1.85 | 0.04 | 0.04 | d |
C5-Se-C2 | 87.80 | -1.20 | -1.12 | |||
C2-C3 | 1.37 | -0.02 | -0.02 | |||
Se-C2-C3 | 111.60 | -0.22 | -0.09 | |||
C2-H | 1.07 | -0.01 | 0.01 | |||
Se-C2-H2 | 121.70 | -2.22 | -0.10 | |||
C4H8Se | Tetrahydroselenophene | Se-C2 | 1.96 | 0.00 | 0.01 | d |
C5-Se-C2 | 90.70 | 0.64 | 0.91 | |||
C2-C3 | 1.55 | -0.03 | -0.02 | |||
Se-C2-C3 | 104.00 | 2.15 | 2.40 | |||
NH3Se | SeH-NH2 | Se-N | 1.91 | -0.03 | -0.03 | m |
CNHSe | Isoselenocyanic acid (Se=C=N-H) | Se=C | 1.72 | 0.02 | 0.01 | g |
C=N | 1.19 | -0.01 | -0.01 | |||
N-H | 0.99 | -0.03 | -0.01 | |||
SeO | Selenium oxide | Se-O | 1.66 | -0.05 | -0.04 | X |
CSeO | Carbon oxyselenide | C-O | 1.16 | 0.00 | 0.00 | yyy |
C-Se | 1.71 | 0.00 | 0.00 | |||
SeO2 | Selenium dioxide | Se-O | 1.61 | -0.01 | -0.01 | cccc |
O-Se-O | 113.80 | -7.06 | -8.64 | |||
SeO3 | Selenium trioxide | Se-O | 1.69 | -0.10 | -0.09 | g |
H6SeO6 | Selenic acid (Se(OH)6) | Se-O | 1.86 | -0.06 | -0.07 | m |
CSeF2 | Selenocarbonyl difluoride | C=Se | 1.74 | -0.02 | -0.01 | g |
C-F | 1.31 | 0.00 | 0.00 | |||
SeOF2 | Selenyl fluoride | Se-O | 1.58 | 0.02 | 0.03 | qqq |
Se-F | 1.73 | -0.01 | 0.00 | |||
F-Se-O | 104.80 | -5.51 | -8.45 | |||
F-Se-F | 92.20 | 2.05 | 0.99 | |||
SeO2F2 | Selenoyl fluoride (SeO2F2) | Se-F | 1.69 | 0.00 | 0.01 | g |
F-Se-F | 94.10 | 2.18 | 4.27 | |||
Se-O | 1.57 | 0.01 | 0.01 | |||
O-Se-O | 126.20 | 3.87 | 0.61 | |||
SeF4 | Selenium tetrafluoride | SeF | 1.77 | -0.04 | -0.04 | ppp |
FSeF | 169.20 | 28.58 | 66.17 | |||
SeF' | 1.68 | 0.03 | 0.05 | |||
F'SF' | 100.55 | -16.52 | -22.95 | |||
SeF6 | Selenium hexafluoride | Se-F | 1.69 | 0.00 | 0.00 | Y |
SeF6 | SeF6(=) | Se-F | 2.02 | -0.17 | -0.19 | m |
C2SeF6 | Diperfluoromethyl selenide | Se-C | 1.96 | 0.03 | 0.00 | ppp |
C-Se-C | 104.00 | -7.44 | -5.95 | |||
SiSe | Silicon selenide | Se-Si | 2.06 | 0.00 | -0.01 | d |
Si2H6Se | Disilyl selenide | Se-Si | 2.27 | -0.07 | 0.04 | ppp |
Si-Se-Si | 97.00 | 4.60 | -2.91 | |||
PHSeF2 | Difluorophosphine selenide | P=Se | 2.03 | -0.03 | -0.06 | g |
P-F | 1.56 | 0.01 | 0.03 | |||
Se=P-F | 116.80 | -0.04 | 0.90 | |||
P-H | 1.42 | 0.04 | 0.05 | |||
Se=P-H | 118.60 | 9.04 | 4.48 | |||
F-P-F | 98.10 | -5.52 | -6.23 | |||
CSeS | Carbon sulfide selenide | C-S | 1.53 | 0.00 | 0.00 | d |
C-Se | 1.70 | 0.00 | 0.00 | |||
SeCl2 | Selenium dichloride | Se-Cl | 2.16 | 0.08 | 0.07 | g |
Cl-Se-Cl | 99.60 | -0.55 | 0.03 | |||
SeCl2O | Selenyl chloride | Se=O | 1.57 | 0.02 | 0.04 | jj |
Se-Cl | 2.23 | 0.06 | 0.04 | |||
O=Se-Cl | 106.00 | -4.09 | -5.64 | |||
Cl-Se-Cl | 96.90 | 0.72 | 3.58 | |||
SeCl6 | SeCl6(=) | Se-Cl | 2.51 | -0.10 | -0.12 | m |
GeSe | Germanium selenide | Ge-Se | 2.13 | -0.46 | 0.23 | d |
C2H6Se2 | Me-Se-Se-Me | Se-C | 1.95 | -0.01 | 0.00 | ppp |
Se-Se | 2.33 | 0.10 | 0.06 | |||
Se-Se-C | 99.00 | 1.36 | 1.70 | |||
MnC7H10Se2ClO3 | Mn(CO)3ClSe2 (GONTIM) | Se-Se | 3.46 | 0.08 | 0.22 | jj |
Mn-Se | 2.47 | -0.01 | 0.02 | |||
Mn-Se-Se | 45.74 | -1.79 | -2.93 | |||
Mn-Cl | 2.40 | -0.15 | -0.15 | |||
Cl-Mn-Se | 82.69 | 0.61 | -7.03 | |||
GeC7H16Se2 | Tetramethyldiselenagermacyclohex | Se-C | 1.97 | -0.01 | -0.01 | Z |
Ge-Se | 2.35 | -0.11 | 0.02 | |||
Ge-Se-C | 92.40 | 3.44 | 4.49 | |||
Se-Ge-Se | 120.00 | -6.81 | -13.06 | |||
Ge-C' | 1.97 | -0.01 | -0.04 | |||
Ge-C" | 1.95 | 0.00 | -0.03 | |||
C'-Ge-C" | 111.50 | -5.15 | -1.00 | |||
P4Se3 | P4Se3 | P1-Se | 2.31 | 0.06 | 0.00 | AA |
Se-P1-Se | 99.70 | -2.66 | 4.54 | |||
P2-Se | 2.31 | -0.06 | 0.07 | |||
P2-Se-P1 | 99.50 | -2.07 | -4.31 | |||
Se4Cl16 | Se4Cl16 | Se-Se | 4.25 | -0.19 | -0.14 | m |
Se-Cl | 2.81 | -0.18 | -0.22 | |||
Se-Cl' | 2.25 | 0.00 | 0.00 | |||
HBr | Hydrogen bromide | HBr | 1.42 | 0.04 | 0.03 | cccc |
BrHe | Helium bromide anion | He-Br | 4.16 | -0.36 | -0.41 | b |
LiBr | Lithium bromide | Li-Br | 2.17 | 0.08 | 0.00 | BB |
CH3Br | Bromomethane | C-Br | 1.93 | 0.01 | 0.01 | qqq |
C-H | 1.09 | 0.00 | 0.01 | |||
H-C-Br | 107.71 | 0.94 | 1.46 | |||
C2HBr | Bromoacetylene | H-C | 1.05 | -0.02 | -0.02 | CC |
C-C | 1.20 | 0.01 | 0.00 | |||
C-Br | 1.79 | -0.02 | -0.02 | |||
CNBr | Cyanogen bromide | Br-C | 1.79 | 0.00 | 0.00 | a |
C-N | 1.16 | 0.00 | 0.00 | |||
LiC15N3H15Br | Li(I)N3Br (JEPROL) | Li-Br | 2.42 | 0.08 | 0.10 | jj |
Li-N | 2.07 | 0.15 | 0.09 | |||
N-Li-Br | 113.17 | -22.31 | -54.82 | |||
LiC21N3H27Br | Li(I)N3Br (GAJYEV) | Li-Br | 2.52 | 0.00 | -0.01 | jj |
Li-N | 2.07 | 0.16 | 0.12 | |||
N-Li-Br | 110.07 | -4.49 | -8.62 | |||
C2HBrO | Bromoketene | C-Br | 1.88 | -0.01 | -0.01 | DD |
C-H | 1.08 | 0.00 | 0.00 | |||
H-C-Br | 124.45 | -9.76 | -9.23 | |||
C=C | 1.32 | 0.00 | 0.00 | |||
Br-C=C | 118.45 | 0.95 | 2.60 | |||
C=O | 1.16 | 0.00 | 0.00 | |||
C2H3BrO | Acetyl bromide | C-C | 1.52 | -0.04 | -0.03 | qqq |
C-Br | 1.97 | 0.00 | 0.03 | |||
Br-C-C | 111.00 | 3.02 | -0.19 | |||
C-O | 1.18 | 0.00 | 0.00 | |||
C-C-O | 127.10 | 2.40 | 1.50 | |||
NBrO | BrNO | Br-N | 2.14 | -0.03 | -0.09 | qqq |
N-O | 1.15 | 0.00 | 0.00 | |||
Br-N-O | 114.50 | -1.03 | 5.47 | |||
LiC8H20BrO4 | Li(I)O4Br (CESJUF) | Li-Br | 2.56 | -0.13 | -0.17 | jj |
Li-O | 2.06 | 0.18 | 0.19 | |||
O-Li-Br | 120.15 | 0.60 | -1.94 | |||
LiH10BrO5 | Li(+)(H2O)5.Br | Li-O | 2.21 | 0.23 | 0.13 | m |
Li-Br | 3.19 | -0.44 | -0.36 | |||
BrF | Bromine fluoride | Br-F | 1.76 | 0.00 | 0.01 | a |
BrO3F | Perbromyl fluoride | Br-F | 1.71 | -0.02 | -0.01 | g |
Br=O | 1.58 | -0.01 | -0.09 | |||
F-Br=O | 103.30 | -2.16 | -3.14 | |||
BrF3 | Bromine trifluoride | Br-F | 1.72 | 0.03 | 0.04 | a |
Br-F' | 1.81 | 0.00 | -0.04 | |||
F-Br-F' | 86.21 | -4.30 | 33.68 | |||
CBrF3 | Trifluorobromomethane | C-Br | 1.91 | 0.03 | 0.07 | a |
C-F | 1.33 | -0.01 | 0.01 | |||
F-C-Br | 110.33 | 1.36 | 3.71 | |||
BrF5 | Bromine pentafluoride | Br-F(ax) | 1.70 | 0.02 | 0.08 | g |
Br-F(eq) | 1.77 | 0.00 | -0.01 | |||
F(ax)-B-F(eq | 84.78 | -2.00 | 3.83 | |||
BrNe | Neon bromide anion | Ne-Br | 3.62 | 0.48 | 0.23 | b |
NaBr | Sodium bromide | Na-Br | 2.50 | -0.03 | -0.51 | BB |
MgBr | Magnesium bromide | Mg-Br | 2.36 | 0.10 | 0.03 | a |
MgC8H16BrO2 | Mg(II)O2Br(+) (BASLIQ) | Mg-Br | 2.54 | -0.06 | -0.22 | jj |
Mg-O | 2.07 | -0.08 | -0.12 | |||
O-Mg-Br | 97.69 | 29.14 | 26.76 | |||
MgC10H25BrO2 | Mg(II)CBrO2 (EMGBRE10) | Mg-O | 2.03 | 0.10 | 0.01 | jj |
O-Mg-O | 101.24 | 11.71 | -1.63 | |||
Mg-Br | 2.48 | 0.14 | 0.00 | |||
2.15 -0.06 -0.04 | ||||||
MgC10H25BrO2 | EtMgBr.(Et2O)2 | Mg-Br | 2.48 | 0.14 | 0.00 | EE |
Mg-C | 2.16 | -0.07 | -0.05 | |||
C-Mg-Br | 124.00 | 9.22 | 11.55 | |||
Mg-O | 2.06 | 0.09 | 0.02 | |||
O-Mg-C | 95.58 | -3.81 | -5.09 | |||
Mg-O | 2.03 | 0.10 | 0.01 | |||
O-Mg-Br | 104.00 | -9.70 | -9.84 | |||
AlBr | Aluminum bromide | Al-Br | 2.29 | -0.10 | 0.00 | a |
SiBrF3 | Trifluorobromosilane | Si-Br | 2.16 | 0.01 | -0.08 | FF |
Si-F | 1.56 | 0.00 | 0.00 | |||
F-Si-Br | 110.38 | 1.32 | 2.53 | |||
Si4C9H21Br | SiC3Br (BRMSAD) | SI-Br | 2.20 | 0.01 | 0.06 | jj |
Si-C | 1.85 | 0.04 | 0.01 | |||
C-Si-Br | 110.16 | -0.76 | -2.88 | |||
Si-Si | 3.10 | 0.01 | -0.09 | |||
SBrF5 | Sulfur pentafluoride bromide | S-Br | 2.30 | 0.01 | -0.01 | m |
S-F(eq) | 1.65 | -0.09 | -0.07 | |||
Br-S-F(eq) | 90.95 | -0.50 | 2.85 | |||
S-F(ax) | 1.64 | -0.08 | -0.05 | |||
PSBrF2 | Thiophosphoryl monobromide diflu | P=S | 1.88 | -0.01 | 0.00 | g |
P-F | 1.54 | 0.01 | 0.01 | |||
F-P-S | 118.20 | -1.02 | -3.83 | |||
P-Br | 2.15 | -0.01 | 0.03 | |||
Br-P=S | 118.20 | 6.52 | 3.62 | |||
BrCl | Bromine chloride | Br-Cl | 2.14 | 0.01 | 0.04 | a |
CH2BrCl | Bromochloromethane | C-Cl | 1.77 | -0.01 | 0.00 | GG |
C-Br | 1.93 | 0.02 | 0.02 | |||
Br-C-Cl | 112.27 | -0.56 | -0.21 | |||
C-H | 1.07 | 0.02 | 0.03 | |||
BrAr | Argon bromide anion | Ar-Br | 4.00 | 0.60 | 0.17 | b |
KBr | Potassium bromide | K-Br | 2.87 | -0.01 | 0.13 | gggg |
KH10BrO5 | K(+)(H2O)5.Br | K-Br | 3.27 | 0.00 | 0.00 | m |
CaBr | Calcium monobromide | Ca-Br | 2.59 | 0.12 | -0.01 | eeeee |
CaH10BrO5 | Ca(++)(H2O)5.Br | Ca-O | 2.43 | -0.03 | 0.04 | m |
Ca-Br | 2.73 | -0.01 | -0.05 | |||
ScBr | Scandium(I) bromide | Sc-Br | 2.40 | -0.01 | -0.07 | m |
ScBrO | Scandium(III) oxide bromide | Sc=O | 1.69 | -0.03 | -0.02 | m |
Sc-Br | 2.51 | -0.17 | -0.05 | |||
O=Sc-Br | 123.17 | 56.85 | -15.63 | |||
ScBrClF | Scandium F Cl Br | Sc-F | 1.85 | 0.16 | -0.01 | hhhhh |
Sc-Cl | 2.32 | 0.04 | 0.02 | |||
Sc-Br | 2.46 | -0.10 | 0.00 | |||
TiBr | Titanium(I) bromide | Ti-Br | 2.35 | -0.10 | -0.01 | m |
VBr | Vanadium(I) bromide | V-Br | 2.39 | -0.13 | -0.05 | m |
VBrO2 | Vanadium(V) bromide dioxide | V-Br | 2.33 | -0.01 | -0.03 | m |
V=O | 1.61 | -0.07 | -0.04 | |||
VC9NH10BrO6 | V(IV)O5N (AVIDUE) | V-N | 2.05 | 0.12 | -0.10 | jj |
V=O | 1.58 | -0.01 | -0.01 | |||
O-V-N | 102.78 | -3.09 | 6.98 | |||
V-O(CO) | 2.06 | -0.10 | 0.02 | |||
V-O(C) | 1.93 | -0.08 | -0.15 | |||
V-O(H2) | 2.09 | 0.01 | 0.03 | |||
CrBr | Chromium(I) bromide | Cr-Br | 2.29 | -0.12 | -0.07 | m |
MnBr | Manganese(I) bromide | Mn-Br | 2.25 | 0.03 | 0.31 | m |
FeBr | Iron(I) bromide | Fe-Br | 2.23 | 0.17 | -0.03 | m |
FeC6H5BrO3 | FeC6Br (ALCFEA) | Fe-Br | 2.50 | -0.05 | -0.04 | jj |
Fe-C(C2) | 2.13 | -0.01 | 0.01 | |||
C-Fe-Br | 88.57 | -0.51 | 20.31 | |||
Fe-C(O) | 1.79 | 0.02 | 0.04 | |||
Fe-C(O) | 1.79 | -0.01 | 0.04 | |||
FeH10BrO5 | Fe(II)(H2O)5.Br | Fe-Br | 2.42 | 0.01 | 0.05 | m |
Fe-O | 2.06 | 0.03 | 0.01 | |||
FeC4H8BrO7 | Diaqua-bromo-(oxydiacetato-O,O', | Fe-Br | 2.37 | -0.07 | 0.01 | HH |
Fe-O | 2.00 | -0.13 | -0.15 | |||
Br-Fe-O | 105.60 | 61.38 | -7.03 | |||
CoBr | Cobalt(I) bromide | Co-Br | 2.21 | -0.06 | -0.21 | m |
CoBrO | Cobalt(III) oxide bromide | Co=O | 1.60 | -0.03 | 0.00 | m |
Co-Br | 2.19 | -0.03 | -0.56 | |||
CoC4N4H8BrO5 | Co(III)N4BrO (BUKPIG) | Co-Br | 2.36 | -0.06 | -0.22 | jj |
Co-O | 1.96 | 0.18 | 0.15 | |||
Co-N | 1.91 | 0.01 | -0.06 | |||
CoCH3BrOF | Methyl cobalt oxide fluoride bro | Co-O | 1.60 | -0.04 | -0.02 | hhhhh |
Co-F | 1.75 | -0.04 | -0.05 | |||
Co-Br | 2.26 | 0.00 | 0.32 | |||
Co-C | 1.96 | -0.23 | 0.03 | |||
CoPNH4SBr | Cobalt PH2 NH2 S Br | Co-N | 1.79 | 0.10 | 0.08 | hhhhh |
Co-Br | 2.29 | -0.04 | -0.02 | |||
Co-P | 2.29 | -0.05 | -0.09 | |||
Co-S | 1.99 | 0.24 | 0.17 | |||
NiBr | Nickel(I) bromide | Ni-Br | 2.20 | 0.01 | 0.01 | m |
NiCH3Br | Methyl nickel(II) bromide | Ni-Br | 2.19 | 0.04 | 0.03 | m |
Ni-C | 1.85 | 0.08 | 0.06 | |||
Br-Ni-C | 107.65 | 73.09 | -4.28 | |||
NiHSBr | Nickel SH Br | Ni-Br | 2.24 | -0.02 | -0.01 | hhhhh |
Ni-S | 2.09 | 0.01 | 0.04 | |||
NiPNH5SBr | Nickel PH2 NH2 SH Br | Ni-P | 2.30 | -0.15 | -0.02 | hhhhh |
Ni-Br | 2.33 | -0.05 | -0.08 | |||
Ni-S | 2.20 | -0.12 | -0.01 | |||
Ni-N | 1.83 | 0.00 | 0.04 | |||
NiC8N2H20S3Br | Ni(II)S3N2Br(+) (BRUCUB) | Ni-Br | 2.58 | -0.25 | -0.15 | jj |
Ni-N | 2.07 | -0.03 | 0.00 | |||
N-Ni-Br | 89.93 | -3.45 | -19.65 | |||
Ni-S | 2.39 | -0.15 | -0.09 | |||
S-Ni-Br | 89.38 | 3.08 | 12.87 | |||
Ni-S' | 2.44 | -0.14 | -0.12 | |||
CuBr | Copper(I) bromide | Cu-Br | 2.20 | 0.09 | -0.07 | m |
CuBrO | Copper(III) oxide bromide | Cu=O | 1.70 | -0.06 | 0.15 | m |
Cu-Br | 2.21 | 0.40 | 0.62 | |||
CuC8N2H20S3Br | Cu(II)S3N2Br(+) (BRUCUA) | Cu-Br | 3.13 | -0.36 | -0.74 | jj |
Cu-N | 2.03 | 0.21 | 0.32 | |||
N-Cu-Br | 80.63 | 9.58 | -13.73 | |||
Cu-S | 2.34 | 0.29 | -1.10 | |||
S-Cu-Br | 90.25 | -9.38 | 45.16 | |||
Cu-S' | 2.58 | 0.01 | 1.69 | |||
ZnC12N4H30Br | Zn(II)N4Br(+) (DAEAZN) | Zn-Br | 2.45 | -0.11 | -0.08 | jj |
Zn-N | 2.11 | 0.04 | 0.06 | |||
N-Zn-Br | 97.41 | -0.23 | -0.18 | |||
GaBr | Gallium bromide | Ga-Cl | 2.35 | 0.08 | 0.00 | cccc |
GeH3Br | Bromogermane | Ge-Br | 2.30 | 0.08 | 0.02 | g |
Ge-H | 1.53 | -0.02 | 0.00 | |||
H-Ge-Br | 106.30 | -1.43 | -0.20 | |||
GeC3H9Br | Bromotrimethylgermane | Ge-Br | 2.32 | 0.06 | 0.02 | d |
Ge-C | 1.94 | -0.01 | -0.01 | |||
Br-Ge-C | 106.30 | -1.33 | 0.17 | |||
GeC6NH12BrO3 | GeO3Br (BUWCUR) | Ge-Br | 2.36 | -0.06 | -0.11 | jj |
Ge-O | 1.81 | -0.09 | 0.00 | |||
O-Ge-Br | 95.68 | -1.19 | 2.19 | |||
Ge-N | 2.08 | 0.03 | 0.09 | |||
GeC12H8BrO4 | GeO4Br(-) (CUTLAE) | Ge-Br | 2.32 | 0.02 | -0.04 | jj |
Ge-O | 1.81 | -0.03 | 0.04 | |||
O-Ge-Br | 108.16 | 4.85 | 6.81 | |||
GeC5NH12S2Br | GeC2S2Br (KADKOP) | Ge-Br | 2.42 | 0.01 | -0.06 | jj |
Ge-S | 2.22 | 0.01 | 0.05 | |||
S-Ge-Br | 89.43 | 3.03 | 13.69 | |||
Ge-C | 1.96 | -0.04 | -0.06 | |||
C12AsH10Br | As(III)C2Br (BROPAR) | As-Br | 2.40 | -0.06 | -0.03 | jj |
As-C | 1.96 | 0.00 | -0.04 | |||
C-As-Br | 95.19 | 3.87 | 4.64 | |||
C5AsNH10S2Br | As(III)BrS2(+) (EDTCAS) | As-Br | 2.40 | -0.20 | -0.15 | jj |
As-S | 2.27 | 0.08 | 0.09 | |||
S-As-Br | 99.50 | 6.40 | 8.97 | |||
Br2 | Bromine | BrBr | 2.28 | 0.05 | 0.05 | a |
Li2Br2 | Lithium bromide, dimer | Li-Br | 2.44 | 0.02 | -0.01 | m |
Li-Br-Li | 109.98 | -17.62 | -12.76 | |||
BeBr2 | Beryllium dibromide | Be-Br | 1.91 | 0.02 | 0.01 | a |
CH2Br2 | Dibromomethane | C-H | 1.08 | 0.02 | 0.02 | qqq |
H-C-H | 113.60 | -2.39 | -3.65 | |||
C-Br | 1.93 | 0.01 | 0.01 | |||
Br-C-H | 106.49 | 2.00 | 2.35 | |||
Li2C12N4H32Br2 | Li(I)2Br2N4 (SAJVEE01) | Li-Li | 2.97 | 0.16 | 0.35 | jj |
Li-Br | 2.48 | 0.07 | 0.09 | |||
Br-Li-Li | 53.67 | -0.59 | -2.42 | |||
Li-N | 2.12 | 0.12 | 0.04 | |||
CBr2O | Carbonyl bromide | C-O | 1.18 | 0.00 | 0.00 | yyy |
C-Br | 1.92 | -0.01 | 0.01 | |||
Br-C-Br | 124.35 | -2.37 | 0.37 | |||
C4Br2O2 | 1,2-Dibromocyclobutene-3,4-dione | C=C2 | 1.36 | 0.00 | -0.01 | II |
C2-C3 | 1.52 | 0.00 | 0.01 | |||
C=C2-C3 | 94.40 | -0.10 | 0.17 | |||
C-Br | 1.83 | -0.01 | 0.00 | |||
Br-C=C | 133.00 | 2.36 | 3.41 | |||
C-O | 1.19 | -0.01 | -0.01 | |||
O-C3-C2 | 135.00 | 1.96 | 2.16 | |||
BeC8H20Br2O2 | Be(II)O2Br2 (QQQDPY01) | Be-Br | 2.18 | -0.11 | -0.06 | jj |
Br-Be-Br | 111.54 | 5.29 | 9.40 | |||
Be-O | 1.65 | 0.07 | 0.04 | |||
Li2C12H24Br2O4 | Li(I)2Br2O4 (DECXEO01) | Li-Li | 3.21 | 0.49 | 0.41 | jj |
Li-Br | 2.52 | 0.16 | 0.31 | |||
Br-Li-Li | 51.13 | -7.50 | -7.75 | |||
Li-O | 2.01 | 0.06 | 0.11 | |||
Na2Br2 | Sodium bromide, dimer | Na-Br | 2.74 | -0.11 | 0.04 | gggg |
Br-Na-Br | 101.60 | -9.94 | -12.84 | |||
MgBr2 | Magnesium dibromide | Mg-Br | 2.34 | 0.14 | 0.00 | a |
MgC8H20Br2O2 | Mg(II)O2Br2 (MGBEET) | Mg-Br | 3.03 | 0.00 | 0.00 | jj |
Mg-Br | 2.75 | 0.00 | 0.00 | |||
Br-Mg-Br | 89.04 | 0.01 | 0.01 | |||
Mg-O | 2.15 | 0.00 | 0.00 | |||
MgC10H22Br2O5 | Mg(II)O5Br2 (GUPJAC) | Mg-Br | 2.63 | 0.02 | -0.09 | jj |
Mg-O | 2.25 | 0.00 | -0.06 | |||
O-Mg-Br | 88.92 | 3.00 | 1.74 | |||
Mg-O | 2.19 | 0.05 | -0.04 | |||
Si2C2H8Br2 | SiH2CBr (ZUHPIB) | Si-Br | 2.24 | -0.04 | -0.01 | jj |
Si-C | 1.85 | 0.02 | 0.01 | |||
C-Si-Br | 107.66 | 3.56 | 4.36 | |||
Si-H | 1.32 | 0.14 | 0.15 | |||
SBr2O | Thionyl bromide | S=O | 1.45 | 0.00 | -0.01 | g |
S-Br | 2.25 | 0.01 | -0.08 | |||
Br-S-O | 107.60 | -0.01 | 6.23 | |||
Br-S-Br | 2.25 | 0.01 | -0.09 | |||
K2Br2 | Potassium bromide, dimer | K-Br | 3.20 | -0.15 | -0.05 | gggg |
Br-K-Br | 95.80 | -10.33 | 9.41 | |||
CaBr2 | Calcium dibromide | Ca-Br | 2.62 | 0.04 | -0.04 | iiii |
CaC12N2H18Br2O | Ca(II)N2O2Br2 (TAPKEA) | Ca-Br | 2.89 | -0.07 | -0.14 | jj |
Ca-O | 2.34 | 0.01 | 0.03 | |||
O-Ca-Br | 94.58 | -12.89 | -19.45 | |||
Ca-N | 2.50 | 0.05 | -0.28 | |||
TiBr2O | Titanium(IV) oxide dibromide | Ti-Br | 2.38 | 0.02 | 0.01 | m |
Ti=O | 1.62 | 0.11 | -0.02 | |||
CrBr2O2 | Chromium(VI) dibromide dioxide | Cr-Br | 2.28 | -0.01 | -0.12 | m |
Cr=O | 1.58 | 0.00 | 0.00 | |||
MnBr2 | Manganese dibromide | Mn-Br | 2.34 | -0.10 | -0.11 | g |
MnBr2O | Manganese(IV) oxide dibromide | Mn-O | 1.55 | 0.02 | 0.01 | m |
Mn-Br | 2.24 | -0.03 | 0.07 | |||
O-Mn-Br | 120.74 | -7.45 | 4.02 | |||
MnH8Br2O4 | Mn(II)(H2O)4Br2(trans) | Mn-Br | 2.50 | -0.10 | -0.05 | m |
Mn-O | 2.10 | -0.18 | -0.02 | |||
FeBr2 | FeBr2 | Fe-Br | 2.31 | -0.02 | -0.01 | g |
FeH8Br2O4 | Fe(II)Br2.4(H2O) | Fe-O | 2.07 | 0.09 | 0.00 | m |
Fe-Br | 2.50 | -0.03 | 0.00 | |||
NiBr2 | Nickel dibromide | Ni-Br | 2.21 | 0.00 | -0.03 | g |
NiBr2O | Nickel(IV) oxide dibromide | Ni=O | 1.62 | 0.02 | 0.11 | m |
Ni-Br | 2.22 | 0.06 | 0.15 | |||
O=Ni-Br | 115.13 | 26.35 | -63.12 | |||
NiC3H8Br2O2 | Ni 2O and 2Br | Ni-O | 2.07 | -0.20 | -0.04 | m |
O-Ni-O | 65.75 | 8.89 | 2.09 | |||
Ni-Br | 2.26 | -0.04 | 0.04 | |||
Br-Ni-O | 164.30 | -39.20 | -73.20 | |||
Br-Ni-O-O | -16.15 | 98.82 | -94.02 | |||
Br-Ni-O | 98.86 | -16.22 | 3.72 | |||
NiC4H12S2Br2 | cis (Me2S)2NiBr2 | Ni-S | 2.29 | -0.07 | -0.13 | m |
S-Ni-S | 86.33 | 23.16 | -3.64 | |||
Ni-Br | 2.33 | -0.04 | -0.02 | |||
Br-Ni-S | 173.76 | -69.60 | 2.22 | |||
NiC4H12S2Br2 | trans (Me2S)2NiBr2 | Ni-S | 2.26 | -0.04 | -0.11 | m |
Ni-Br | 2.35 | -0.06 | 0.00 | |||
Br-Ni-S | 86.53 | 16.11 | -2.18 | |||
NiC7H16S2Br2 | Ni 2S and 2Br | Ni-S | 2.28 | -0.06 | 0.03 | m |
S-Ni-S | 81.92 | 18.40 | 8.57 | |||
Ni-Br | 2.33 | -0.07 | 0.00 | |||
Br-Ni-S | 93.99 | 14.60 | 12.44 | |||
Br-Ni-S-S | 179.84 | -65.80 | -35.72 | |||
CuC6N2H16Br2 | Cu(II)N2Br2 (BTMECU) | Cu-Br | 2.42 | 0.03 | -0.18 | jj |
Br-Cu-Br | 92.92 | 52.84 | 4.95 | |||
Cu-N | 2.10 | -0.07 | -0.07 | |||
N-Cu-Br | 91.63 | 12.35 | -7.02 | |||
CuC7N2H10Br2 | Cu(II)N2Br2 (BAEPYC) | Cu-Br | 2.39 | 0.16 | -0.11 | jj |
Cu-N | 44.01 | 18.17 | -10.60 | |||
N-Cu-Br | 2.02 | -0.02 | -0.10 | |||
CuC6N3H15Br2 | Cu(II)N3Br2 (BAZNCU) | Cu-Br | 2.44 | 0.08 | -0.16 | jj |
Br-Cu-Br | 93.28 | 23.77 | 20.44 | |||
Cu-N | 2.05 | 0.05 | -0.04 | |||
N-Cu-Br | 166.25 | -11.44 | -6.48 | |||
Cu-N' | 2.23 | -0.14 | -0.05 | |||
CuC3NH6S2Br2 | Cu(III)Br2(Me2N-CSS) | Cu-S | 2.19 | 0.11 | -0.26 | ppp |
Cu-Br | 2.31 | 0.55 | 0.03 | |||
ZnBr2 | Zinc dibromide | Zn-Br | 2.20 | 0.00 | 0.00 | iiii |
Br-Zn-Br | 180.00 | 0.00 | 0.00 | |||
ZnC5N2H14Br2 | Zn(II)N2Br2 (CAHGIB) | Zn-Br | 2.39 | -0.07 | -0.08 | jj |
Br-Zn-Br | 111.15 | 33.21 | 42.90 | |||
Zn-N | 2.00 | 0.08 | 0.06 | |||
ZnH4Br2O2 | Zn(II)O2Br2 (CARYUP) | Zn-Br | 2.33 | -0.07 | -0.03 | jj |
Br-Zn-Br | 120.84 | 35.85 | 39.22 | |||
Zn-O | 1.92 | 0.27 | 0.19 | |||
GeBr2 | Germanium dibromide | Ge-Br | 2.34 | -0.13 | -0.19 | JJ |
Br-Ge-Br | 101.20 | 23.68 | 32.71 | |||
C14As2H14Br2 | As(V)C2Br3 (DMEASB) | As-C | 1.92 | 0.01 | -0.04 | jj |
C-As-C | 124.18 | -3.37 | -3.04 | |||
As-Br | 2.59 | -0.13 | -0.02 | |||
Br-As-C | 94.02 | -5.14 | -4.44 | |||
BBr3 | Boron tribromide | B-Br | 1.89 | 0.02 | 0.00 | ppp |
AlBr3 | Aluminum tribromide | Al-Br | 2.27 | -0.16 | -0.05 | a |
AlNH3Br3 | Br3Al-NH3 | Al-N | 2.00 | -0.05 | -0.03 | g |
Al-Br | 2.26 | -0.07 | 0.00 | |||
Br-Al-Br | 115.70 | -0.97 | -0.24 | |||
N-H | 1.06 | -0.02 | -0.02 | |||
H-N-H | 114.50 | -4.73 | -6.53 | |||
PBr3 | Phosphorus tribromide | P-Br | 2.22 | 0.01 | -0.02 | qqq |
Br-P-Br | 101.00 | 2.55 | 3.48 | |||
PBr3O | Phosphorus oxybromide | P=O | 1.46 | 0.02 | 0.03 | g |
P-Br | 2.17 | -0.01 | 0.00 | |||
O=P-Br | 114.20 | -0.38 | 0.34 | |||
PSBr3 | Phosphorus thiotribromide | P=S | 1.89 | 0.00 | 0.03 | g |
P-Br | 2.19 | 0.00 | 0.00 | |||
S=P-Br | 116.20 | 0.47 | 0.30 | |||
ScBr3 | Scandium(III) tribromide | Sc-Br | 2.44 | -0.08 | 0.00 | m |
VBr3 | Vanadium(III) tribromide | V-Br | 2.29 | -0.03 | 0.00 | m |
CrC6N3H15Br3 | Cr(III)Br3N3(0) (MAMLER) | Cr-Br | 2.44 | -0.05 | -0.11 | jj |
Br-Cr-Br | 98.58 | -2.26 | 11.62 | |||
Cr-N | 2.10 | 0.09 | -0.06 | |||
MnAlC6H3Br3O5 | Mn(CO)4CBr (Al) (CMNCXA10) | Mn-Al | 3.53 | 0.20 | -0.15 | jj |
Al-Br | 2.22 | -0.09 | 0.03 | |||
Br-Al-Mn | 140.21 | -22.28 | -1.36 | |||
Al-Br' | 2.31 | 0.20 | 0.04 | |||
Mn-C | 2.27 | -0.15 | -0.01 | |||
Mn-C | 1.87 | 0.00 | -0.01 | |||
CuBr3 | Copper(II) tribromide, anion | Cu-Br | 2.34 | 0.06 | -0.06 | m |
Cu-Br' | 2.37 | 0.14 | 0.15 | |||
GaNH3Br3 | Gallium tribromide-ammonia | Ga-N | 2.08 | -0.01 | 0.00 | g |
Ga-Br | 2.29 | -0.03 | -0.01 | |||
Br-Ga-Br | 116.10 | 1.36 | 3.71 | |||
GeCH3Br3 | Tribromomethylgermane | Ge-C | 1.89 | -0.01 | 0.01 | g |
Ge-Br | 2.28 | 0.05 | 0.02 | |||
C-Ge-Br | 111.60 | 0.25 | -3.60 | |||
C-H | 1.12 | -0.02 | -0.02 | |||
AsBr3 | Arsenic tribromide | As-Br | 2.32 | -0.02 | 0.00 | g |
Br-As-Br | 99.80 | 1.31 | 3.47 | |||
C6AsH4Br3 | As(III)CBr2 (FAFWAK) | As-Br | 2.34 | -0.02 | 0.01 | jj |
Br-As-Br | 97.82 | 2.88 | 5.75 | |||
As-C | 2.00 | -0.03 | -0.08 | |||
CBr4 | Carbon tetrabromide | C-Br | 1.94 | 0.01 | 0.00 | yyy |
C2Br4 | Tetrabromoethylene | C-C | 1.36 | -0.03 | -0.03 | qqq |
C-Br | 1.88 | 0.00 | 0.00 | |||
Br-C-C | 122.40 | 0.52 | 0.79 | |||
Al2C4N2H12Br4 | Al(III)Br2N2 (BRMAAL) | Al-Al | 2.73 | 0.27 | 0.09 | jj |
Al-Br | 2.26 | -0.09 | 0.00 | |||
Br-Al-Al | 123.42 | 0.66 | -2.83 | |||
Al-N | 1.95 | 0.06 | -0.02 | |||
SiBr4 | Silicon tetrabromide | Si-Br | 2.15 | 0.03 | 0.02 | a |
VBr4 | vanadium(V) tetrabromide | V-Br | 2.24 | 0.04 | -0.02 | m |
VBr4 | Vanadium(IV) bromide | V-Br | 2.28 | 0.03 | 0.00 | g |
VBr4O | V(V)Br4O(-) (BEVXIJ) | V=O | 1.55 | 0.01 | 0.00 | jj |
V-Br | 2.41 | 0.08 | 0.07 | |||
O-V-Br | 103.06 | 1.59 | 1.21 | |||
V2Br4 | V2Br4 | V-V | 2.89 | 0.49 | 0.79 | m |
V-Br(ter) | 2.33 | -0.08 | -0.10 | |||
V-Br(br) | 2.42 | 0.09 | 0.04 | |||
CrC4H8Br4O4 | Cr(II)Br4O2(2-) (CAGCIW) | Cr-Br | 2.84 | 0.00 | 0.00 | jj |
Cr_Br' | 2.63 | 0.00 | 0.00 | |||
Br-Cr-Br | 90.08 | 0.06 | 0.02 | |||
Cr-O | 2.06 | 0.00 | 0.00 | |||
MnBr4 | Mn(II)Br4 (=) (PYDMNB) | Mn-Br | 2.50 | -0.10 | 0.06 | jj |
FeBr4 | Fe(III)Br4(-) (EPYMBF) | Fe-Br | 2.31 | 0.05 | 0.08 | jj |
CoBr4 | Co(II)Br4(2-) (BPYRBC10) | Co-Br | 113.16 | -19.88 | -4.26 | jj |
CoBr4 | Cobalt(II) tetrabromide | Co-Br | 2.40 | 0.02 | 0.30 | rrr |
NiBr4 | Nickel(II) tetrabromide D4h | Ni-Br | 2.44 | -0.03 | 0.01 | m |
CuBr4 | Cu(II)Br4(2-) (AHUVUU) | Cu-Br | 2.37 | 0.06 | -0.16 | jj |
Br-Cu-Br | 133.40 | -67.24 | 14.47 | |||
CuBr4 | Copper(II) tetrabromide, dianion | Cu-Br | 2.54 | -0.05 | -0.13 | KK |
Br-Cu-Br | 91.20 | 16.94 | -0.50 | |||
Cu2Br4 | Cu(I)2Br4(2-) (CEYWAE) | Cu-Cu | 2.94 | 0.13 | -0.26 | jj |
Cu-Br(br) | 2.44 | 0.04 | 0.08 | |||
Cu-Cu-Br | 53.33 | -1.62 | 5.01 | |||
Cu-Br(t) | 2.32 | 0.17 | 0.14 | |||
Cu2C10N2H10Br4 | Cu(II)2N2Br4 (BPYRCU) | Cu-Cu | 3.64 | -0.72 | -0.99 | jj |
Cu-Br | 2.41 | 0.19 | -0.17 | |||
Br-Cu-Cu | 132.03 | -12.99 | 1.76 | |||
Cu-N | 2.00 | -0.07 | 1.65 | |||
N-Cu-Cu | 134.05 | -38.48 | -41.00 | |||
Cu-Br(br) | 2.46 | 0.09 | -0.04 | |||
Br-Cu-Cu | 42.32 | 12.51 | 16.82 | |||
Cu2C8N4H16Br4O | Cu(II)2N4Br4 (BGLXCU) | Cu-Cu | 3.60 | -0.21 | -1.00 | jj |
Cu-Br(br) | 2.39 | 0.08 | 0.49 | |||
Br-Cu-Cu | 53.00 | 26.37 | 16.54 | |||
Cu-Br(t) | 2.37 | 0.18 | 0.50 | |||
Cu-N | 1.99 | 1.19 | 1.68 | |||
ZnBr4 | Zn(II)Br4(2-) (BEYNUO) | Zn-Br | 2.41 | 0.06 | 0.16 | jj |
GaBr4 | Ga(III)Br4(-) (AGOGAE) | Ga-Br | 2.31 | -0.02 | 0.03 | jj |
Ga2C10N2H10Br4 | Ga(III)2N2Br4 (BAWVEA) | Ga-Br | 2.35 | -0.05 | -0.02 | jj |
Br-Ga-Br | 105.87 | 3.66 | 8.91 | |||
Ga-N | 2.02 | 0.02 | -0.02 | |||
Ga-Ga | 2.42 | 0.00 | -0.05 | |||
GeBr4 | Germanium tetrabromide | Ge-Br | 2.27 | 0.02 | 0.00 | LL |
GeC14N2H18Br4 | GeN2Br4 (BOMQOJ) | Ge-Br | 2.45 | -0.05 | -0.08 | jj |
Ge-N | 2.11 | 0.00 | -0.11 | |||
N-Ge-Br | 90.48 | 10.62 | 16.48 | |||
Al2Br6 | Al2Br6 | Al-Br(br) | 2.38 | 0.02 | 0.06 | yyy |
Br-Al-Br | 82.00 | 7.97 | 7.13 | |||
Al-Br(t) | 2.22 | -0.10 | 0.00 | |||
Br-Al-Br | 128.87 | -14.21 | 6.90 | |||
TiBr6 | Titanium(IV) hexabromide | Ti-Br | 2.60 | -0.06 | 0.00 | hhhhh |
VBr6 | Vanadium(V) hexabromide | V-Br | 2.50 | -0.04 | -0.03 | hhhhh |
CrBr6 | Cr(III)Br6(3-) (YIBWOV) | Cr-Br | 2.52 | 0.05 | 0.13 | jj |
Ga2Br6 | Gallium tribromide, dimer | Ga-Br(b) | 2.45 | -0.05 | 0.04 | ppp |
Ga-Br(t) | 2.25 | -0.02 | 0.00 | |||
Ge2C3H4Br6O2 | Ge2Br6C (COJLOC) | Ge-Br | 2.27 | 0.04 | 0.01 | jj |
Br-Ge-Br | 108.43 | -0.58 | 2.33 | |||
Ge-C | 1.98 | -0.07 | -0.02 |