| Empirical | Name | Variable | Expt. |
PM6-ORG |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM7 |
Ref. |
| H2 | Hydrogen | H-H | 0.74 |
-0.02 |
0.02 |
0.02 |
0.02 |
0.02 |
1 |
| CH2 | Methylene, singlet | C-H | 1.11 |
-0.02 |
-0.03 |
-0.03 |
-0.04 |
-0.04 |
1 |
| H-C-H | 102.40 |
0.22 |
11.96 |
11.96 |
8.84 |
8.86 |
1 | ||
| CH2 | Methylene, triplet | C-H | 1.03 |
0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 |
| H-C-H | 136.00 |
12.02 |
44.61 |
44.61 |
41.19 |
39.51 |
1 | ||
| CH4 | Methane | C-H | 1.09 |
-0.01 |
0.01 |
0.01 |
-0.01 |
-0.01 |
2 |
| C2H2 | Acetylene | C-C | 1.21 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
2 |
| C-H | 1.06 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
1 | ||
| C2H4 | Ethylene | C-C | 1.33 |
-0.00 |
0.00 |
0.00 |
-0.00 |
0.00 |
2 |
| C-H | 1.08 |
0.00 |
0.01 |
0.01 |
0.00 |
-0.00 |
1 | ||
| H-C-C | 123.51 |
-0.90 |
-1.03 |
-1.03 |
-0.02 |
0.11 |
1 | ||
| C2H6 | Ethane | C-C | 1.54 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
-0.01 |
2 |
| C-H | 1.09 |
0.00 |
0.02 |
0.02 |
0.01 |
0.01 |
1 | ||
| H-C-C | 110.90 |
0.35 |
-0.78 |
-0.78 |
0.59 |
0.49 |
1 | ||
| C3H4 | Allene | C-C | 1.31 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
3 |
| C-H | 1.09 |
-0.00 |
0.00 |
0.00 |
-0.00 |
-0.00 |
1 | ||
| H-C-C | 120.90 |
1.05 |
1.07 |
1.07 |
2.42 |
2.70 |
1 | ||
| C3H4 | Cyclopropene | C2-C3 | 1.51 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.01 |
4 |
| C1-C2 | 1.30 |
0.02 |
0.02 |
0.02 |
0.02 |
0.02 |
1 | ||
| C1-H | 1.07 |
-0.01 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
1 | ||
| H-C1-C2 | 149.90 |
2.42 |
3.35 |
3.35 |
3.36 |
3.66 |
1 | ||
| C3H4 | Propyne | C2-C1 | 1.21 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
5 |
| C1-H | 1.06 |
-0.01 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
1 | ||
| C2-C3 | 1.46 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
-0.03 |
1 | ||
| C3-H | 1.10 |
-0.00 |
0.02 |
0.02 |
-0.00 |
0.00 |
1 | ||
| H-C-C | 111.00 |
-0.12 |
-0.94 |
-0.94 |
0.58 |
0.92 |
1 | ||
| C3H6 | Cyclopropane | C-C | 1.51 |
0.01 |
0.01 |
0.01 |
0.01 |
0.00 |
6 |
| C-H | 1.09 |
0.00 |
0.01 |
0.01 |
-0.00 |
-0.00 |
1 | ||
| C3H6 | Propene | C=C | 1.34 |
-0.01 |
-0.00 |
-0.00 |
-0.01 |
-0.00 |
7 |
| C-C | 1.50 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-C-C | 124.30 |
-0.08 |
0.23 |
0.23 |
-0.05 |
-0.74 |
1 | ||
| C3-H | 1.08 |
0.01 |
0.03 |
0.03 |
0.01 |
0.01 |
1 | ||
| H-C3-C2 | 111.20 |
2.04 |
0.19 |
0.19 |
1.67 |
1.71 |
1 | ||
| C2-H | 1.09 |
-0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| H-C2-C1 | 119.00 |
1.91 |
2.15 |
2.15 |
2.39 |
2.73 |
1 | ||
| H-C1 | 1.08 |
0.00 |
0.01 |
0.01 |
-0.00 |
-0.00 |
1 | ||
| H-C1-C2 | 123.19 |
-1.14 |
-1.19 |
-1.19 |
-0.01 |
0.23 |
1 | ||
| C3H8 | Propane | C-C | 1.53 |
0.01 |
0.01 |
0.01 |
0.00 |
0.00 |
7 |
| C-C-C | 112.40 |
-0.66 |
-0.11 |
-0.11 |
-0.18 |
-1.18 |
1 | ||
| C2-H | 1.11 |
-0.01 |
0.00 |
0.00 |
-0.01 |
-0.01 |
1 | ||
| H-C2-C1 | 109.45 |
0.24 |
-0.44 |
-0.44 |
0.18 |
0.44 |
1 | ||
| C1-H | 1.10 |
-0.00 |
0.02 |
0.02 |
-0.00 |
-0.00 |
1 | ||
| H-C1-C2 | 111.80 |
-0.92 |
-1.79 |
-1.79 |
-0.42 |
-0.55 |
1 | ||
| C4H2 | Diacetylene | C1-C2 | 1.21 |
0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
8 |
| C2-C3 | 1.38 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-H | 1.05 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 | ||
| C4H4 | CH2=C=C=CH2 | C-H | 1.08 |
0.00 |
0.01 |
0.01 |
0.00 |
0.00 |
9 |
| C1-C2 | 1.32 |
-0.01 |
-0.02 |
-0.02 |
-0.01 |
-0.01 |
1 | ||
| C2-C3 | 1.28 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C4H4 | Vinylacetylene | C3-C4 | 1.34 |
-0.01 |
-0.00 |
-0.00 |
-0.01 |
-0.00 |
10 |
| C2-C3 | 1.43 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 | ||
| C2-C3-C4 | 123.10 |
-0.21 |
0.01 |
0.01 |
0.01 |
-0.35 |
1 | ||
| C1-C2 | 1.21 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
1 | ||
| C4H6 | Bicyclobutane | C1-C2 | 1.50 |
0.02 |
0.03 |
0.03 |
0.02 |
0.02 |
11 |
| C1-C3 | 1.50 |
0.00 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 | ||
| C2-C3-C1-C4 | 121.70 |
-2.48 |
-1.04 |
-1.04 |
-1.26 |
-1.23 |
1 | ||
| C1-H | 1.07 |
0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C2-H | 1.09 |
0.00 |
0.00 |
0.00 |
-0.00 |
-0.01 |
1 | ||
| C4H6 | 2-Butyne | C2-C3 | 1.21 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
10 |
| C1-C2 | 1.47 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.04 |
1 | ||
| C-H | 1.11 |
-0.01 |
0.01 |
0.01 |
-0.01 |
-0.01 |
1 | ||
| H-C-C | 110.70 |
0.09 |
-0.80 |
-0.80 |
0.52 |
1.03 |
1 | ||
| C4H6 | 1,3-Butadiene | C1C2 | 1.34 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
12 |
| C2C3 | 1.47 |
-0.01 |
0.00 |
0.00 |
0.00 |
-0.01 |
1 | ||
| CCC | 122.90 |
0.11 |
0.24 |
0.24 |
0.05 |
-0.17 |
1 | ||
| C4H8 | 1-Butene | C2-C3 | 1.35 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
13 |
| C1-C2 | 1.51 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-C-C | 123.80 |
-0.82 |
-0.61 |
-0.61 |
-0.61 |
-1.01 |
1 | ||
| C4H8 | Cyclobutane | C-C | 1.55 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
14 |
| C1-C2-C4-C3 | 153.00 |
26.87 |
26.61 |
26.61 |
27.18 |
26.71 |
1 | ||
| C-H | 1.10 |
-0.01 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
1 | ||
| C4H8 | Isobutene | C1-C2 | 1.33 |
0.00 |
0.01 |
0.01 |
0.00 |
0.00 |
15 |
| C2-C3 | 1.51 |
-0.01 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
1 | ||
| C1-C2-C3 | 122.40 |
0.04 |
0.04 |
0.04 |
0.13 |
0.13 |
1 | ||
| C4H8 | trans-2-Butene | C=C | 1.35 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
13 |
| C-C | 1.51 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
-0.02 |
1 | ||
| C-C=C | 123.80 |
-0.17 |
-0.08 |
-0.08 |
-0.29 |
-0.67 |
1 | ||
| C4H10 | n-Butane | C1-C2 | 1.53 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
5 |
| C2-C3 | 1.53 |
0.00 |
0.01 |
0.01 |
0.00 |
0.00 |
1 | ||
| C-C-C | 112.80 |
-1.50 |
-0.90 |
-0.90 |
-0.95 |
-1.61 |
1 | ||
| C4H10 | Isobutane | C-C | 1.53 |
0.00 |
0.01 |
0.01 |
0.00 |
0.00 |
16 |
| C5H6 | Cyclopentadiene | C1-C2 | 1.34 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
15 |
| C2-C3 | 1.47 |
-0.00 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| C1-C5 | 1.51 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| C5H8 | Spiropentane | C2-C3 | 1.52 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
17 |
| C5H12 | Neopentane | C-C | 1.54 |
0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
18 |
| C-H | 1.09 |
0.00 |
0.02 |
0.02 |
-0.00 |
0.00 |
1 | ||
| H-C-C | 111.10 |
0.71 |
-1.00 |
-1.00 |
0.32 |
0.21 |
1 | ||
| C6H6 | Benzene | C-C | 1.40 |
-0.01 |
0.00 |
0.00 |
0.00 |
-0.01 |
19 |
| C-H | 1.08 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| C6H6 | Fulvene | C3-C4 | 1.48 |
-0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
20 |
| C2-C3 | 1.35 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
1 | ||
| C1-C2 | 1.47 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
1 | ||
| C1-C6 | 1.35 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
1 | ||
| C6H10 | Cyclohexene | C1-C2 | 1.33 |
-0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
21 |
| C2-C3 | 1.50 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| C3-C4 | 1.51 |
0.02 |
0.03 |
0.03 |
0.02 |
0.02 |
1 | ||
| C4-C5 | 1.55 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
-0.02 |
1 | ||
| C5-C4-C2-C1 | 21.80 |
5.63 |
5.54 |
5.54 |
5.77 |
6.99 |
1 | ||
| C6H12 | Cyclohexane | C-C | 1.54 |
0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
22 |
| C-C-C | 111.40 |
-0.21 |
-0.03 |
-0.03 |
-0.09 |
-0.83 |
1 | ||
| C-C-C-C | 54.90 |
0.70 |
0.15 |
0.15 |
0.28 |
2.33 |
1 | ||
| C10H8 | Naphthalene | C1-C2 | 1.36 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
23 |
| C2-C3 | 1.42 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| C1-C9 | 1.42 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| C9-C10 | 1.42 |
-0.01 |
0.00 |
0.00 |
0.00 |
-0.01 |
1 | ||
| NH3 | Ammonia | N-H | 1.01 |
-0.04 |
0.01 |
0.01 |
-0.01 |
-0.02 |
1 |
| H-N-H | 106.67 |
0.72 |
3.84 |
3.84 |
0.90 |
3.41 |
1 | ||
| CNH | Hydrogen cyanide | C-N | 1.15 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
24 |
| C-H | 1.06 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 | ||
| CNH5 | Methylamine | C-N | 1.47 |
-0.00 |
0.02 |
0.02 |
0.01 |
0.00 |
25 |
| N-H | 1.01 |
-0.04 |
0.02 |
0.02 |
0.00 |
-0.00 |
1 | ||
| H-N-C | 112.00 |
-4.22 |
-2.23 |
-2.23 |
-1.98 |
-0.65 |
1 | ||
| H-N-H | 105.90 |
1.84 |
4.03 |
4.03 |
0.81 |
2.46 |
1 | ||
| C2NH3 | Acetonitrile | C-C | 1.46 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
-0.02 |
26 |
| C-H | 1.10 |
-0.00 |
0.02 |
0.02 |
0.00 |
0.00 |
1 | ||
| H-C-C | 109.50 |
1.12 |
0.53 |
0.53 |
2.07 |
2.41 |
1 | ||
| C-N | 1.16 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
1 | ||
| C2NH3 | Methyl isocyanide | C-N | 1.42 |
-0.01 |
0.02 |
0.02 |
0.02 |
-0.01 |
26 |
| C-H | 1.10 |
0.01 |
0.02 |
0.02 |
0.01 |
0.01 |
1 | ||
| H-C-N | 109.10 |
2.38 |
0.31 |
0.31 |
1.67 |
1.82 |
1 | ||
| C-N | 1.17 |
-0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| C2NH5 | Ethyleneimine (Azirane) | C-C | 1.48 |
0.03 |
0.04 |
0.04 |
0.03 |
0.03 |
27 |
| C-N | 1.48 |
0.00 |
0.02 |
0.02 |
0.02 |
0.00 |
1 | ||
| C2NH7 | Dimethylamine | C-N | 1.46 |
0.01 |
0.03 |
0.03 |
0.03 |
0.02 |
28 |
| N-H | 1.02 |
-0.05 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| H-N-C | 108.90 |
-1.33 |
0.22 |
0.22 |
-0.02 |
1.17 |
1 | ||
| C-N-C | 112.20 |
-1.16 |
-0.16 |
-0.16 |
-0.62 |
-0.78 |
1 | ||
| C3NH | CH.C.CN | N-C3 | 1.16 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
26 |
| C3-C2 | 1.38 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 | ||
| C2-C1 | 1.21 |
0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| C-H | 1.06 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
1 | ||
| C3NH3 | Acrylonitrile | C1-C2 | 1.34 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
26 |
| C2-C3 | 1.43 |
-0.00 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| C-C-C | 122.60 |
-0.07 |
-0.05 |
-0.05 |
-0.02 |
-0.31 |
1 | ||
| C-N | 1.16 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C3NH9 | Trimethylamine | C-N | 1.45 |
0.03 |
0.04 |
0.04 |
0.04 |
0.03 |
29 |
| C-N-C | 110.90 |
-0.77 |
-0.23 |
-0.23 |
-0.54 |
-0.34 |
1 | ||
| C4NH5 | Pyrrole | C-N | 1.37 |
0.00 |
0.03 |
0.03 |
0.03 |
0.02 |
30 |
| C-N-C | 109.80 |
-0.04 |
-0.92 |
-0.92 |
-0.91 |
-1.01 |
1 | ||
| C3-C2 | 1.38 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C-C-N | 107.70 |
0.15 |
0.07 |
0.07 |
0.06 |
0.44 |
1 | ||
| C4-C3 | 1.42 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C5NH5 | Pyridine | N-C1 | 1.34 |
0.00 |
0.02 |
0.02 |
0.02 |
0.01 |
31 |
| C1-C2 | 1.39 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| N-C-C | 123.80 |
-0.45 |
-1.02 |
-1.02 |
-1.02 |
-1.18 |
1 | ||
| C2-C3 | 1.39 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| C1-C2-C3 | 118.50 |
-0.13 |
0.07 |
0.07 |
0.07 |
-0.01 |
1 | ||
| N2 | Nitrogen | N-N | 1.09 |
0.03 |
0.02 |
0.02 |
0.02 |
0.02 |
32 |
| C2N2 | Cyanogen | C-N | 1.15 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
2 |
| C-C | 1.39 |
0.00 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| C2N2H6 | Dimethyldiazene | N-N | 1.25 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
2 |
| C-N | 1.47 |
-0.01 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 | ||
| C-N-N | 111.90 |
1.04 |
3.93 |
3.93 |
3.86 |
3.59 |
1 | ||
| N3 | Azide | N-N | 1.18 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 |
| C3N3H3 | s-Triazine | CN | 1.34 |
0.01 |
0.03 |
0.03 |
0.03 |
0.02 |
33 |
| NCN | 126.80 |
-1.40 |
-2.83 |
-2.83 |
-2.84 |
-3.66 |
1 | ||
| H2O | Water | O-H | 0.96 |
-0.01 |
0.01 |
0.01 |
-0.01 |
-0.00 |
2 |
| H-O-H | 104.50 |
2.45 |
7.03 |
7.03 |
3.08 |
0.12 |
1 | ||
| CO | Carbon monoxide | C-O | 1.13 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
32 |
| CH2O | Formaldehyde | C-O | 1.21 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
34 |
| C-H | 1.12 |
-0.02 |
-0.01 |
-0.01 |
-0.02 |
-0.02 |
1 | ||
| H-C-O | 121.75 |
0.56 |
-0.58 |
-0.58 |
0.27 |
-0.56 |
1 | ||
| CH4O | Methanol | C-O | 1.43 |
-0.01 |
0.01 |
0.01 |
0.01 |
-0.01 |
35 |
| C-H | 1.09 |
0.01 |
0.02 |
0.02 |
0.00 |
0.00 |
1 | ||
| H-C-O | 108.50 |
2.79 |
0.84 |
0.84 |
1.77 |
1.88 |
1 | ||
| O-H | 0.94 |
-0.00 |
0.03 |
0.03 |
0.03 |
0.03 |
1 | ||
| C-O-H | 107.00 |
0.76 |
3.50 |
3.50 |
2.87 |
3.25 |
1 | ||
| C2H2O | Ketene | C-O | 1.16 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
36 |
| C-C | 1.31 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-H | 1.08 |
-0.00 |
0.00 |
0.00 |
-0.00 |
-0.01 |
1 | ||
| H-C-C | 118.70 |
3.49 |
3.88 |
3.88 |
5.41 |
5.55 |
1 | ||
| C2H4O | Acetaldehyde | C1-C2 | 1.50 |
0.01 |
0.00 |
0.00 |
-0.00 |
-0.00 |
37 |
| C2-O | 1.21 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 | ||
| O-C2-C1 | 123.90 |
-0.55 |
-1.26 |
-1.26 |
-1.32 |
-1.65 |
1 | ||
| C2-H | 1.11 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 | ||
| C1-C2-H | 117.50 |
-3.27 |
-1.68 |
-1.68 |
-1.85 |
-0.57 |
1 | ||
| C2H6O | Dimethyl ether | C-O | 1.41 |
0.01 |
0.03 |
0.03 |
0.03 |
0.01 |
38 |
| C-O-C | 111.30 |
2.60 |
2.81 |
2.81 |
2.11 |
1.60 |
1 | ||
| C3H4O | Acrolein | C3-C2 | 1.33 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
39 |
| C2-C1 | 1.48 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| C-C-C | 121.00 |
2.56 |
0.70 |
0.70 |
0.66 |
0.11 |
1 | ||
| C-O | 1.21 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| O-C-C | 124.00 |
0.10 |
-0.85 |
-0.85 |
-0.87 |
-1.76 |
1 | ||
| C3H6O | Acetone | C=O | 1.22 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
40 |
| C-C | 1.51 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| C-C=O | 121.40 |
1.02 |
0.35 |
0.35 |
0.48 |
0.03 |
1 | ||
| C4H4O | Furan | C2-O1 | 1.36 |
0.02 |
0.04 |
0.04 |
0.04 |
0.02 |
41 |
| C2-O1-C5 | 106.60 |
0.16 |
-0.66 |
-0.66 |
-0.67 |
-0.01 |
1 | ||
| C3-C2 | 1.36 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C3-C2-O1 | 110.70 |
-0.38 |
-0.38 |
-0.38 |
-0.37 |
-0.26 |
1 | ||
| C5O | C-C-C-C-C-O | C1-O | 1.16 |
0.01 |
0.00 |
0.00 |
0.00 |
0.00 |
42 |
| C1-C2 | 1.28 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| C2-C3 | 1.26 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C3-C4 | 1.29 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C4-C5 | 1.27 |
0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| NO | Nitrogen oxide | N-O | 1.15 |
0.00 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
1 |
| CNH3O | Formamide | C-N | 1.38 |
-0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
43 |
| N-H | 1.00 |
-0.06 |
0.01 |
0.01 |
0.00 |
-0.01 |
1 | ||
| C-H | 1.10 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| C-O | 1.19 |
0.03 |
0.03 |
0.03 |
0.02 |
0.02 |
1 | ||
| O-C-N | 123.80 |
-3.13 |
-4.12 |
-4.12 |
-3.99 |
-4.19 |
1 | ||
| N2O | Nitrous oxide | N-N | 1.13 |
-0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 |
| N-O | 1.18 |
0.02 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| C13N2H12O | CEB (Torsion angle) | C-C-C-C | 54.51 |
-15.31 |
-1.60 |
-1.60 |
-5.13 |
0.00 |
18 |
| C14N2H14O | 1D88_B3P (Torsion angle) | C-C-C-C | 39.08 |
11.50 |
7.84 |
7.84 |
4.81 |
5.16 |
18 |
| C22N4H26O | 2ME_B3P (Torsion angle) | C-C-C-C | 48.36 |
9.00 |
-3.08 |
-3.08 |
-2.62 |
0.32 |
18 |
| H2O2 | Hydrogen peroxide | O-O | 1.48 |
-0.05 |
-0.05 |
-0.05 |
-0.05 |
-0.05 |
44 |
| O-H | 0.95 |
0.00 |
0.05 |
0.05 |
0.05 |
0.04 |
1 | ||
| H-O-O | 94.80 |
2.99 |
3.01 |
3.01 |
3.17 |
2.95 |
1 | ||
| H-O-O-H | 119.80 |
56.69 |
59.95 |
59.95 |
55.67 |
54.20 |
1 | ||
| CO2 | Carbon dioxide | C-O | 1.16 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
2 |
| CH2O2 | Formic acid | C=O | 1.20 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
45 |
| C-O | 1.34 |
0.00 |
0.03 |
0.03 |
0.03 |
0.01 |
1 | ||
| O-C-O | 124.90 |
-2.87 |
-4.15 |
-4.15 |
-4.18 |
-3.33 |
1 | ||
| O-H | 0.97 |
-0.03 |
0.02 |
0.02 |
0.02 |
0.02 |
1 | ||
| H-O-C | 106.30 |
9.12 |
7.70 |
7.70 |
7.65 |
8.67 |
1 | ||
| C-H | 1.10 |
0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| H-C-O | 124.10 |
5.89 |
6.91 |
6.91 |
6.93 |
5.68 |
1 | ||
| C2H2O2 | trans Glyoxal | C-O | 1.21 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
39 |
| C-C | 1.52 |
0.02 |
0.03 |
0.03 |
0.02 |
0.00 |
1 | ||
| C-C-O | 121.20 |
-2.02 |
-1.48 |
-1.48 |
-1.51 |
-1.94 |
1 | ||
| C2H4O2 | Methyl formate | C=O | 1.20 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
46 |
| C-O | 1.33 |
0.01 |
0.03 |
0.03 |
0.04 |
0.02 |
1 | ||
| O-C=O | 125.90 |
-1.30 |
-2.98 |
-2.98 |
-3.13 |
-2.61 |
1 | ||
| O-CH3 | 1.44 |
-0.01 |
0.02 |
0.02 |
0.01 |
-0.01 |
1 | ||
| C-O-C | 114.80 |
6.66 |
3.33 |
3.33 |
2.94 |
2.23 |
1 | ||
| C3O2 | Carbon suboxide | C-O | 1.16 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
47 |
| C-C | 1.29 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C6H4O2 | p-Benzoquinone | C1-C2 | 1.48 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
48 |
| C2-C3 | 1.32 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C-C-C | 121.10 |
0.89 |
0.74 |
0.74 |
0.75 |
0.30 |
1 | ||
| C-O | 1.22 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| NO2 | Nitrogen dioxide | N-O | 1.20 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
1 |
| O-N-O | 136.03 |
3.81 |
6.73 |
6.73 |
6.73 |
3.78 |
1 | ||
| NHO2 | Nitrous acid (cis)(https://aip.s | N-O | 1.40 |
-0.09 |
-0.06 |
-0.06 |
-0.06 |
-0.06 |
49 |
| N=O | 1.21 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
1 | ||
| O-N-O | 115.90 |
2.39 |
2.84 |
2.84 |
2.81 |
2.11 |
1 | ||
| O-H | 0.96 |
0.00 |
0.06 |
0.06 |
0.06 |
0.04 |
1 | ||
| H-O-N | 103.00 |
15.03 |
13.20 |
13.20 |
13.16 |
12.36 |
1 | ||
| NHO2 | Nitrous acid (trans) (https://ai | N-O | 1.40 |
-0.05 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 |
| N=O | 1.19 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
1 | ||
| O-N-O | 113.90 |
-2.31 |
-0.78 |
-0.78 |
-0.78 |
-1.50 |
1 | ||
| O-H | 0.96 |
-0.01 |
0.05 |
0.05 |
0.05 |
0.04 |
1 | ||
| H-O-N | 102.10 |
1.67 |
4.55 |
4.55 |
4.55 |
3.90 |
1 | ||
| C7NH7O2 | Salicylaldoxime | N(14)-H(17) | 1.83 |
-0.08 |
0.14 |
0.14 |
0.21 |
0.15 |
50 |
| O(10)-N(14) | 2.63 |
-0.05 |
0.16 |
0.16 |
0.20 |
0.16 |
1 | ||
| N2H2O2 | NH2-NO2 | N-N | 1.43 |
-0.07 |
-0.05 |
-0.05 |
-0.04 |
-0.05 |
51 |
| N-O | 1.21 |
0.02 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| N-H | 1.00 |
-0.03 |
0.02 |
0.02 |
0.01 |
0.01 |
1 | ||
| O-N-O | 130.10 |
-4.99 |
-1.15 |
-1.15 |
-1.21 |
-2.06 |
1 | ||
| O3 | Ozone | O-O | 1.20 |
0.06 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
2 |
| O-O-O | 114.86 |
5.53 |
14.37 |
14.37 |
14.37 |
12.47 |
1 | ||
| NHO3 | Nitric acid | N=O | 1.21 |
0.01 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
1 |
| O=N=O | 130.00 |
1.14 |
3.25 |
3.25 |
3.25 |
1.62 |
1 | ||
| N-O | 1.41 |
-0.04 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| O-H | 0.96 |
0.00 |
0.05 |
0.05 |
0.05 |
0.04 |
1 | ||
| N-O-H | 102.00 |
7.46 |
7.78 |
7.78 |
7.77 |
6.90 |
1 | ||
| N2O3 | Dinitrogen trioxide | N-N | 2.08 |
-0.62 |
-0.53 |
-0.53 |
-0.53 |
-0.57 |
1 |
| N-O | 1.12 |
0.05 |
0.04 |
0.04 |
0.04 |
0.04 |
1 | ||
| N-NO- | 110.00 |
9.35 |
5.68 |
5.68 |
5.67 |
5.14 |
1 | ||
| N-O' | 1.18 |
0.05 |
0.04 |
0.04 |
0.04 |
0.04 |
1 | ||
| O'-N-O' | 134.00 |
-8.52 |
-4.04 |
-4.04 |
-4.03 |
-5.70 |
1 | ||
| C10N2H16O3 | Pro-pro | Phi | -60.59 |
-0.25 |
-9.23 |
-9.23 |
-14.71 |
-4.39 |
52 |
| Psi | 162.73 |
-10.56 |
-6.00 |
-6.00 |
-3.72 |
-4.61 |
1 | ||
| C10N2H20O3 | Val-val | Phi | -126.54 |
37.45 |
11.81 |
11.81 |
12.11 |
7.65 |
52 |
| Psi | 122.98 |
14.75 |
17.14 |
17.14 |
21.17 |
19.58 |
1 | ||
| C12N2H24O3 | Ile-ile | Phi | -150.20 |
64.69 |
42.51 |
42.51 |
56.57 |
14.01 |
52 |
| Psi | 124.21 |
11.04 |
13.21 |
13.21 |
20.59 |
18.48 |
1 | ||
| C21N2H20O3 | Naphthoquinone dye (Torsion angl | C-C-C-C | 43.12 |
7.24 |
-0.16 |
-0.16 |
-1.53 |
-0.49 |
18 |
| N2O4 | Dinitrogen tetroxide | N-N | 1.75 |
-0.28 |
-0.12 |
-0.12 |
-0.12 |
-0.19 |
1 |
| N-O | 1.18 |
0.03 |
0.02 |
0.02 |
0.02 |
0.02 |
1 | ||
| O-N-N | 113.15 |
2.02 |
0.26 |
0.26 |
0.24 |
0.87 |
1 | ||
| CN3HO6 | Trinitromethane | C-N | 1.50 |
0.00 |
0.05 |
0.05 |
0.05 |
0.02 |
53 |
| N-C-N | 110.70 |
-1.05 |
-3.84 |
-3.84 |
-3.57 |
-1.85 |
1 | ||
| N=O | 1.22 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.01 |
1 | ||
| HF | Hydrogen fluoride | H-F | 0.92 |
-0.02 |
0.05 |
0.05 |
0.05 |
-0.02 |
54 |
| CF | Fluoromethylidyne | C-F | 1.27 |
0.00 |
-0.01 |
-0.01 |
-0.01 |
0.00 |
1 |
| CHF | Fluoromethylene | C-H | 1.12 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
1 |
| C-F | 1.31 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
1 | ||
| F-C-H | 101.60 |
2.93 |
6.42 |
6.42 |
6.42 |
7.28 |
1 | ||
| CH3F | Fluoromethane | C-H | 1.10 |
-0.01 |
0.01 |
0.01 |
-0.00 |
0.01 |
55 |
| C-F | 1.38 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 | ||
| F-C-H | 108.50 |
1.48 |
1.57 |
1.57 |
1.22 |
0.93 |
1 | ||
| C2HF | Fluoroacetylene | H-C | 1.05 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
56 |
| C-C | 1.20 |
0.01 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| C-F | 1.28 |
0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 | ||
| C2H3F | Fluoroethylene | C-C | 1.33 |
-0.01 |
-0.00 |
-0.00 |
-0.01 |
-0.00 |
57 |
| C-H(g) | 1.08 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C-C-H(g) | 127.70 |
2.59 |
1.92 |
1.92 |
1.71 |
0.25 |
1 | ||
| C-H(t) | 1.08 |
-0.00 |
0.00 |
0.00 |
-0.00 |
-0.01 |
1 | ||
| C-C-H(t) | 123.90 |
-1.99 |
-2.24 |
-2.24 |
-0.94 |
-0.58 |
1 | ||
| C-H(c) | 1.09 |
-0.01 |
0.00 |
0.00 |
-0.01 |
-0.01 |
1 | ||
| C-C-H(c) | 121.40 |
0.94 |
1.62 |
1.62 |
2.94 |
3.03 |
1 | ||
| C3H3F | Fluoroallene | C1-C2 | 1.30 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
58 |
| C1-H | 1.08 |
-0.01 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| H-C1-C2 | 124.30 |
5.09 |
4.39 |
4.39 |
4.31 |
2.71 |
1 | ||
| C1-F | 1.36 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
1 | ||
| F-C1-C2 | 121.90 |
-2.14 |
-3.19 |
-3.19 |
-3.11 |
-2.71 |
1 | ||
| C2-C3 | 1.31 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C3-H | 1.09 |
0.00 |
0.01 |
0.01 |
0.00 |
-0.00 |
1 | ||
| H-C3-C2 | 120.80 |
1.11 |
1.08 |
1.08 |
2.28 |
2.65 |
1 | ||
| CNF | Cyanogen fluoride | C-N | 1.16 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
56 |
| C-F | 1.26 |
0.02 |
0.03 |
0.03 |
0.03 |
0.02 |
1 | ||
| NOF | Nitrosyl fluoride | N-F | 1.52 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 |
| N-O | 1.13 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| F-N-O | 110.20 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| F2 | Fluorine | F-F | 1.41 |
0.01 |
0.02 |
0.02 |
0.02 |
0.00 |
1 |
| H2F2 | Hydrogen fluoride dimer | H'-F | 1.87 |
-0.24 |
0.93 |
0.93 |
0.99 |
0.79 |
1 |
| H'-F-H | 108.00 |
6.64 |
9.64 |
9.64 |
7.31 |
5.08 |
1 | ||
| CF2 | Difluoromethylene | C-F | 1.30 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 |
| F-C-F | 104.90 |
-0.88 |
-0.02 |
-0.02 |
-0.02 |
-0.42 |
1 | ||
| CN2F2 | NF2-CN | N-C | 1.39 |
0.01 |
0.03 |
0.03 |
0.03 |
0.02 |
59 |
| N-C | 1.16 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| C-F | 1.40 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 | ||
| F-N-C | 105.40 |
-1.24 |
1.72 |
1.72 |
1.73 |
2.15 |
1 | ||
| OF2 | F2O | O-F | 1.41 |
-0.01 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 |
| F-O-F | 103.17 |
-4.34 |
-5.42 |
-5.42 |
-5.42 |
-3.68 |
1 | ||
| COF2 | Carbonyl difluoride | C-O | 1.17 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
1 |
| C-F | 1.31 |
0.01 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 | ||
| F-C-O | 126.00 |
2.04 |
0.10 |
0.10 |
0.10 |
0.28 |
1 | ||
| CHF3 | Trifluoromethane | C-H | 1.10 |
-0.01 |
0.01 |
0.01 |
0.01 |
0.04 |
1 |
| C-F | 1.33 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| F-C-H | 110.33 |
2.72 |
3.87 |
3.87 |
3.87 |
3.72 |
1 | ||
| NF3 | Nitrogen trifluoride | N-F | 1.37 |
0.00 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 |
| F-N-F | 102.15 |
-2.83 |
-1.73 |
-1.73 |
-1.73 |
-1.19 |
1 | ||
| C2NF3 | Trifluoroacetonitrile | C-C | 1.46 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
1 |
| C-F | 1.33 |
0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 | ||
| C-C-F | 111.38 |
1.75 |
2.04 |
2.04 |
2.06 |
1.71 |
1 | ||
| C-N | 1.15 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| CF4 | Carbon tetrafluoride | C-F | 1.32 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
60 |
| C2F4 | Tetrafluoroethylene | C-C | 1.31 |
0.03 |
0.02 |
0.02 |
0.02 |
0.03 |
57 |
| C-F | 1.32 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| F-C-C | 123.80 |
1.28 |
2.22 |
2.22 |
2.20 |
1.53 |
1 | ||
| C2F6 | Hexafluoroethane | C-C | 1.54 |
0.03 |
0.02 |
0.02 |
0.02 |
0.03 |
61 |
| C-F | 1.31 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
1 | ||
| F-C-C | 109.76 |
2.12 |
3.60 |
3.60 |
3.56 |
2.19 |
1 | ||
| C2OF6 | Dimethyl perfluoroether | C-O-C | 119.95 |
2.30 |
4.43 |
4.43 |
4.14 |
-1.77 |
52 |
| C3F8 | Perfluoropropane | C-C | 1.55 |
0.02 |
0.01 |
0.01 |
0.01 |
0.02 |
61 |
| C-C-C | 115.73 |
-1.67 |
-0.42 |
-0.42 |
-0.54 |
-2.32 |
1 | ||
| C-F | 1.31 |
0.02 |
0.02 |
0.02 |
0.02 |
0.01 |
1 | ||
| F-C-C | 110.66 |
1.20 |
2.77 |
2.77 |
2.71 |
1.40 |
1 | ||
| C3O2F8 | Perfluorodimethoxymethane | C1-O | 1.36 |
0.03 |
0.04 |
0.04 |
0.04 |
0.03 |
61 |
| O-C2 | 1.36 |
0.03 |
0.04 |
0.04 |
0.04 |
0.04 |
1 | ||
| C1-O-C2 | 123.31 |
-0.63 |
0.35 |
0.35 |
0.10 |
-5.95 |
1 | ||
| C1-F | 1.30 |
0.02 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C4F10 | Perfluoro-n-butane | C1-C2 | 1.55 |
0.01 |
0.01 |
0.01 |
0.01 |
0.01 |
61 |
| C2-C3 | 1.55 |
0.00 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| C-C-C | 115.00 |
-0.78 |
0.82 |
0.82 |
0.68 |
-1.52 |
1 | ||
| C1-F | 1.31 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
1 | ||
| F-C1-C2 | 108.46 |
3.84 |
4.80 |
4.80 |
4.78 |
3.90 |
1 | ||
| PH3 | Phosphine | P-H | 1.42 |
0.01 |
0.04 |
0.04 |
0.03 |
0.08 |
1 |
| H-P-H | 93.83 |
3.21 |
7.12 |
7.12 |
6.60 |
6.49 |
1 | ||
| CPH5 | Methylphosphine | C-P | 1.86 |
0.02 |
0.05 |
0.05 |
0.05 |
0.01 |
53 |
| P-H | 1.42 |
0.01 |
0.03 |
0.03 |
0.03 |
0.07 |
1 | ||
| H-P-C | 97.50 |
1.98 |
3.62 |
3.62 |
3.62 |
6.11 |
1 | ||
| H-P-H | 93.40 |
3.92 |
7.22 |
7.22 |
6.76 |
6.97 |
1 | ||
| C3PH9 | Trimethylphosphine | C-P | 1.84 |
0.03 |
0.07 |
0.07 |
0.07 |
0.04 |
53 |
| C-P-C | 98.90 |
1.85 |
3.09 |
3.09 |
2.84 |
6.11 |
1 | ||
| C5PH5 | Phosphole | C1-C2 | 1.38 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
0.01 |
53 |
| C-P | 1.73 |
-0.00 |
0.03 |
0.03 |
0.03 |
0.01 |
1 | ||
| C2-C3 | 1.41 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
1 | ||
| PO | Phosphorus oxide | P-O | 1.48 |
-0.00 |
0.00 |
0.00 |
0.00 |
0.02 |
1 |
| C18PH15O | Triphenyl phosphine oxide | P=O | 1.52 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.03 |
52 |
| P-C | 1.85 |
-0.01 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 | ||
| C2PH4O4 | Ethylene phosphate anion | P-O | 1.51 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
52 |
| P=O | 1.42 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
1 | ||
| C2PH6O4 | Dimethyl phosphate anion | P=O | 1.52 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.04 |
52 |
| P-O | 1.71 |
0.04 |
0.01 |
0.01 |
0.01 |
-0.05 |
1 | ||
| O=P-O | 107.52 |
-0.03 |
-1.08 |
-1.08 |
-1.12 |
2.32 |
1 | ||
| C-O | 1.43 |
-0.02 |
0.00 |
0.00 |
-0.00 |
-0.00 |
1 | ||
| P-O-C | 114.85 |
-1.31 |
-2.65 |
-2.65 |
-2.78 |
6.82 |
1 | ||
| C2PH7O4 | Dimethyl hydrogen phosphate | P=O | 1.49 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.04 |
52 |
| P-O | 1.62 |
0.03 |
0.01 |
0.01 |
0.02 |
-0.02 |
1 | ||
| O-P=O | 116.41 |
-0.89 |
1.50 |
1.50 |
1.41 |
2.67 |
1 | ||
| C-O | 1.46 |
-0.02 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
1 | ||
| C-O-P | 117.76 |
-2.06 |
-3.35 |
-3.35 |
-3.73 |
2.27 |
1 | ||
| C3PH9O4 | Trimethyl phosphate | P=O | 1.50 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.04 |
52 |
| P-O | 1.64 |
0.02 |
0.00 |
0.00 |
0.01 |
-0.03 |
1 | ||
| O-P=O | 113.19 |
1.89 |
3.76 |
3.76 |
3.73 |
5.72 |
1 | ||
| C-O | 1.46 |
-0.02 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
1 | ||
| C-O-P | 118.80 |
-3.02 |
-4.43 |
-4.43 |
-4.68 |
1.68 |
1 | ||
| C3PN3O4 | PO(OCN)3 | P=O | 1.47 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.03 |
52 |
| P-N | 1.68 |
-0.02 |
0.05 |
0.05 |
0.05 |
-0.02 |
1 | ||
| CPH2F | CH2=P-F | P-F | 1.60 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
62 |
| C=P | 1.64 |
-0.01 |
0.02 |
0.02 |
0.02 |
-0.01 |
1 | ||
| PF3 | Phosphorus trifluoride | P-F | 1.57 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
0.00 |
1 |
| F-P-F | 97.80 |
-0.39 |
-1.97 |
-1.97 |
-1.97 |
-0.78 |
1 | ||
| POF3 | Phosphous oxyfluoride | P-F | 1.52 |
0.01 |
0.00 |
0.00 |
0.00 |
0.01 |
1 |
| F-P-F | 102.50 |
-2.61 |
-3.34 |
-3.34 |
-3.34 |
-3.05 |
1 | ||
| P-O | 1.45 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.02 |
1 | ||
| PF5 | Phosphorus pentafluoride | P-F(ax) | 1.58 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
1 |
| P-F(eq) | 1.53 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
1 | ||
| P2H4O7 | Pyrophosphoric acid | P-O(P) | 1.64 |
0.02 |
0.01 |
0.01 |
0.01 |
-0.05 |
52 |
| P-O(H) | 1.63 |
0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.05 |
1 | ||
| O-P-O | 106.84 |
-0.18 |
-4.85 |
-4.85 |
-4.09 |
1.22 |
1 | ||
| P=O | 1.48 |
-0.02 |
-0.04 |
-0.04 |
-0.04 |
-0.03 |
1 | ||
| P-O-P | 119.29 |
6.00 |
19.20 |
19.20 |
16.15 |
25.11 |
1 | ||
| P2F4 | P2F4 | P-P | 2.28 |
-0.08 |
-0.04 |
-0.04 |
-0.04 |
0.11 |
63 |
| P-F | 1.59 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
0.00 |
1 | ||
| P-P-F | 95.40 |
-0.17 |
-1.06 |
-1.06 |
-0.99 |
-0.82 |
1 | ||
| CP3H7O10 | Methyl triphosphate | P-O(H) | 1.62 |
0.05 |
0.03 |
0.03 |
0.03 |
-0.00 |
52 |
| P-O(C) | 1.60 |
0.04 |
0.02 |
0.02 |
0.02 |
0.00 |
1 | ||
| P=O | 1.49 |
-0.01 |
-0.03 |
-0.03 |
-0.03 |
-0.00 |
1 | ||
| C-O | 1.46 |
-0.02 |
-0.00 |
-0.00 |
-0.01 |
-0.00 |
1 | ||
| P-O-C | 118.67 |
-2.59 |
-5.11 |
-5.11 |
-4.72 |
-0.00 |
1 | ||
| P4O6 | Phosphorus trioxide | PO | 1.65 |
0.06 |
0.06 |
0.06 |
0.06 |
0.02 |
1 |
| OPO | 99.00 |
2.79 |
0.26 |
0.26 |
0.27 |
2.18 |
1 | ||
| P4O10 | Phosphorus pentoxide | P-O | 1.60 |
0.05 |
0.05 |
0.05 |
0.05 |
0.03 |
1 |
| O-P-O | 101.00 |
1.41 |
-3.58 |
-3.58 |
-3.59 |
3.47 |
1 | ||
| H2S | Hydrogen sulfide | H-S | 1.33 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
1 |
| H-S-H | 92.20 |
6.70 |
4.62 |
4.62 |
2.85 |
4.69 |
1 | ||
| CS | Carbon sulfide | CS | 1.53 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
64 |
| CH2S | Thioformaldehyde | C-S | 1.61 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.04 |
43 |
| C-H | 1.09 |
-0.01 |
0.01 |
0.01 |
-0.00 |
-0.00 |
1 | ||
| H-C-S | 121.56 |
0.87 |
1.26 |
1.26 |
2.51 |
2.94 |
1 | ||
| CH4S | Thiomethanol | C-S | 1.82 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
65 |
| S-H | 1.33 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| H-S-C | 100.30 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| H-C-S-H | 180.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| C2H4S | Thioacetaldehyde | C-S | 1.61 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
63 |
| C-C-S | 125.30 |
1.53 |
-1.77 |
-1.77 |
-2.09 |
-0.12 |
1 | ||
| C2H6S | Thioethanol | C-S | 1.82 |
0.02 |
0.01 |
0.01 |
0.01 |
0.03 |
63 |
| S-H | 1.32 |
0.01 |
0.03 |
0.03 |
0.03 |
0.02 |
1 | ||
| H-S-C | 96.20 |
3.39 |
3.35 |
3.35 |
3.12 |
3.23 |
1 | ||
| C2H6S | Dimethyl thioether | C-S | 1.80 |
0.01 |
0.01 |
0.01 |
0.00 |
0.02 |
53 |
| C-S-C | 98.90 |
3.28 |
3.97 |
3.97 |
3.56 |
3.38 |
1 | ||
| H-C-S | 106.60 |
1.88 |
1.55 |
1.55 |
3.15 |
3.34 |
1 | ||
| H'-C-S | 62.03 |
-0.86 |
-0.43 |
-0.43 |
-0.32 |
-0.50 |
1 | ||
| C4H4S | Thiophene | C-S | 1.71 |
0.03 |
0.03 |
0.03 |
0.03 |
0.02 |
66 |
| C-C-S | 92.20 |
-0.54 |
1.09 |
1.09 |
1.09 |
0.41 |
1 | ||
| C3-C2 | 1.37 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-C-C | 111.50 |
-0.06 |
-1.57 |
-1.57 |
-1.58 |
-1.02 |
1 | ||
| NS | Sulfur nitride | S-N | 1.50 |
0.00 |
-0.04 |
-0.04 |
-0.04 |
0.00 |
1 |
| C2NH3S | Methyl isothiocyanate | C-N | 1.48 |
-0.04 |
-0.04 |
-0.04 |
-0.04 |
-0.06 |
67 |
| C=N | 1.19 |
0.02 |
-0.00 |
-0.00 |
-0.00 |
0.00 |
1 | ||
| C-N=C | 141.60 |
-7.99 |
11.79 |
11.79 |
11.08 |
11.87 |
1 | ||
| C-S | 1.60 |
-0.05 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
1 | ||
| C2H6SO | Dimethyl sulfoxide | S-C | 1.86 |
-0.04 |
-0.04 |
-0.04 |
-0.04 |
-0.03 |
52 |
| C-S-C | 95.67 |
1.85 |
2.97 |
2.97 |
2.35 |
2.39 |
1 | ||
| S=O | 1.53 |
-0.03 |
-0.04 |
-0.04 |
-0.04 |
-0.04 |
1 | ||
| SO2 | Sulfur dioxide | S-O | 1.43 |
-0.09 |
-0.03 |
-0.03 |
-0.03 |
-0.01 |
1 |
| O-S-O | 119.53 |
56.98 |
17.95 |
17.95 |
17.93 |
8.73 |
1 | ||
| C2H6SO2 | Dimethyl sulfone | S-C | 1.83 |
-0.05 |
-0.08 |
-0.08 |
-0.08 |
-0.05 |
52 |
| C-S-C | 102.83 |
1.12 |
1.30 |
1.30 |
0.83 |
1.89 |
1 | ||
| S=O | 1.48 |
-0.04 |
-0.03 |
-0.03 |
-0.03 |
-0.04 |
1 | ||
| SO3 | Sulfur trioxide | S-O | 1.43 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 |
| C2H6SO3 | Dimethyl sulfite | S-O | 1.70 |
0.01 |
-0.03 |
-0.03 |
-0.03 |
-0.04 |
52 |
| O-S-O | 100.75 |
1.78 |
0.06 |
0.06 |
-0.07 |
-0.72 |
1 | ||
| C-O | 1.45 |
-0.04 |
-0.02 |
-0.02 |
-0.02 |
-0.05 |
1 | ||
| C-O-S | 117.42 |
6.83 |
2.96 |
2.96 |
2.73 |
5.65 |
1 | ||
| H2SO4 | Sulfuric acid | S-O | 1.63 |
0.08 |
0.03 |
0.03 |
0.03 |
0.01 |
18 |
| S=O | 1.45 |
-0.01 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
1 | ||
| O-H | 0.97 |
-0.02 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| S-O-H | 107.90 |
2.47 |
8.65 |
8.65 |
8.53 |
8.72 |
1 | ||
| C2H6SO4 | Dimethyl sulfate | S=O | 1.46 |
-0.02 |
-0.04 |
-0.04 |
-0.04 |
-0.03 |
52 |
| O=S=O | 123.84 |
-0.66 |
1.18 |
1.18 |
1.19 |
-0.39 |
1 | ||
| S-O | 1.66 |
0.06 |
0.02 |
0.02 |
0.02 |
-0.00 |
1 | ||
| C-O | 1.46 |
-0.04 |
-0.02 |
-0.02 |
-0.03 |
-0.05 |
1 | ||
| C-O-S | 115.36 |
4.57 |
1.15 |
1.15 |
0.78 |
3.40 |
1 | ||
| CH3SO3F | Methyl fluorosulfate | S=O | 1.41 |
0.02 |
0.01 |
0.01 |
0.01 |
0.02 |
68 |
| O=S=O | 124.40 |
0.45 |
1.38 |
1.38 |
1.27 |
-0.60 |
1 | ||
| S-F | 1.54 |
0.02 |
0.00 |
0.00 |
-0.00 |
-0.01 |
1 | ||
| F-S=O | 106.80 |
-0.82 |
-1.02 |
-1.02 |
-0.39 |
0.27 |
1 | ||
| O-S=O | 109.50 |
1.06 |
0.67 |
0.67 |
0.33 |
-0.47 |
1 | ||
| C-O | 1.42 |
0.01 |
0.02 |
0.02 |
0.02 |
-0.01 |
1 | ||
| C-O-S | 116.50 |
4.66 |
1.21 |
1.21 |
0.73 |
2.97 |
1 | ||
| SF2 | Sulfur difluoride | S-F | 1.59 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
1 |
| F-S-F | 98.20 |
0.32 |
-1.76 |
-1.76 |
-1.78 |
-0.30 |
1 | ||
| CSF2 | Thiocarbonyl difluoride | C-S | 1.59 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
53 |
| C-F | 1.31 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| F-C-S | 126.45 |
1.57 |
0.66 |
0.66 |
0.66 |
1.62 |
1 | ||
| SOF2 | Thionyl fluoride | S-O | 1.41 |
0.02 |
0.02 |
0.02 |
0.02 |
0.03 |
1 |
| S-F | 1.58 |
0.00 |
0.00 |
0.00 |
0.00 |
-0.01 |
1 | ||
| F-S-O | 106.82 |
3.39 |
0.72 |
0.72 |
0.71 |
0.20 |
1 | ||
| F-S-F | 92.82 |
-2.79 |
-3.66 |
-3.66 |
-3.65 |
-1.11 |
1 | ||
| SO2F2 | Sulfuryl fluoride | S-F | 1.53 |
0.03 |
0.01 |
0.01 |
0.01 |
0.00 |
1 |
| F-S-F | 96.12 |
-2.68 |
-1.63 |
-1.63 |
-1.63 |
-0.23 |
1 | ||
| S-O | 1.41 |
0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| O-S-O | 123.97 |
4.20 |
2.92 |
2.92 |
2.92 |
0.49 |
1 | ||
| SF4 | Sulfur tetrafluoride | F-S-F | 101.55 |
-4.17 |
-3.25 |
-3.25 |
-3.32 |
-4.59 |
1 |
| SOF4 | Sulfur oxide tetrafluoride | S=O | 1.40 |
-0.01 |
0.00 |
0.00 |
0.00 |
0.01 |
59 |
| S-F(a) | 1.57 |
0.00 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| F(a)-S=O | 90.70 |
15.82 |
9.91 |
9.91 |
9.85 |
11.36 |
1 | ||
| S-F(b) | 1.55 |
0.01 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| F(b)-S=O | 124.90 |
-8.58 |
-4.49 |
-4.49 |
-4.40 |
-6.69 |
1 | ||
| CNSOF5 | Pentafluoro(isocyanato)sulfur | S-F | 1.57 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
68 |
| N=C | 1.23 |
0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| S-N=C | 124.90 |
3.96 |
20.83 |
20.83 |
20.56 |
19.28 |
1 | ||
| C=O | 1.18 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| N=C=O | 173.80 |
-7.68 |
-2.78 |
-2.78 |
-2.86 |
-3.46 |
1 | ||
| SF6 | Sulfur hexafluoride | S-F | 1.56 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 |
| PSF3 | Thiophosphoryl fluoride | P=S | 1.85 |
0.03 |
0.01 |
0.01 |
0.01 |
0.01 |
63 |
| P-F | 1.54 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
0.01 |
1 | ||
| H2S2 | H2S2 | S-S | 2.06 |
-0.05 |
0.01 |
0.01 |
0.01 |
-0.04 |
69 |
| S-H | 1.33 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
1 | ||
| H-S-S | 91.30 |
13.11 |
10.40 |
10.40 |
10.41 |
14.11 |
1 | ||
| H-S-S-H | 90.50 |
-0.24 |
0.17 |
0.17 |
0.19 |
0.38 |
1 | ||
| CS2 | Carbon disulfide | C-S | 1.55 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
53 |
| C2H6S2 | 2,3-Dithiabutane | C-S | 1.81 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
0.00 |
70 |
| S-S | 2.04 |
-0.05 |
0.01 |
0.01 |
0.01 |
-0.05 |
1 | ||
| C-S-S | 102.80 |
4.66 |
3.55 |
3.55 |
3.50 |
7.16 |
1 | ||
| C-S-S-C | 84.70 |
-0.61 |
0.00 |
0.00 |
0.43 |
0.84 |
1 | ||
| CS | 1.81 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
0.00 |
53 | ||
| SS | 2.04 |
-0.05 |
0.01 |
0.01 |
0.01 |
-0.05 |
1 | ||
| SSC | 102.80 |
4.78 |
3.51 |
3.51 |
3.48 |
7.21 |
1 | ||
| CSSC | 1.81 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
0.01 |
1 | ||
| C6N2H12S2O3 | Cys-cys | Phi | -151.48 |
14.64 |
38.28 |
38.28 |
22.19 |
19.65 |
52 |
| Psi | 22.02 |
57.33 |
15.74 |
15.74 |
22.57 |
15.11 |
1 | ||
| C10N2H20S2O3 | Met-met | Phi | -122.73 |
5.92 |
-3.74 |
-3.74 |
-2.42 |
-13.37 |
52 |
| Psi | 154.54 |
4.80 |
9.37 |
9.37 |
13.69 |
13.58 |
1 | ||
| S2F2 | FSSF | S-F | 1.64 |
-0.07 |
-0.06 |
-0.06 |
-0.06 |
-0.08 |
1 |
| S-S | 1.89 |
-0.04 |
0.06 |
0.06 |
0.06 |
-0.07 |
1 | ||
| F-S-S | 108.30 |
7.01 |
2.21 |
2.21 |
2.22 |
14.10 |
1 | ||
| F-S-S-F | 87.90 |
3.36 |
1.15 |
1.15 |
1.23 |
4.81 |
1 | ||
| S2F2 | SSF2 | S-S | 1.86 |
0.00 |
0.05 |
0.05 |
0.05 |
-0.00 |
1 |
| S-F | 1.60 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
1 | ||
| F-S-S | 107.50 |
1.48 |
0.37 |
0.37 |
0.36 |
4.24 |
1 | ||
| F-S-F | 92.50 |
-1.28 |
-2.37 |
-2.37 |
-2.37 |
-2.43 |
1 | ||
| HCl | Hydrogen chloride | HCl | 1.27 |
-0.02 |
0.02 |
0.02 |
0.02 |
-0.00 |
1 |
| CHCl | Chloromethylene | C-H | 1.12 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
1 |
| C-Cl | 1.69 |
0.05 |
0.00 |
0.00 |
0.00 |
0.02 |
1 | ||
| Cl-C-H | 103.40 |
2.66 |
9.03 |
9.03 |
9.02 |
5.25 |
1 | ||
| CH3Cl | Chloromethane | C-Cl | 1.78 |
0.01 |
0.00 |
0.00 |
-0.00 |
-0.01 |
1 |
| C-H | 1.10 |
-0.00 |
0.02 |
0.02 |
0.00 |
-0.00 |
1 | ||
| H-C-Cl | 110.90 |
-3.48 |
-3.01 |
-3.01 |
-1.63 |
-2.58 |
1 | ||
| C2HCl | Chloroacetylene | H-C | 1.05 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
71 |
| C-C | 1.20 |
0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| C-Cl | 1.64 |
-0.05 |
-0.03 |
-0.03 |
-0.03 |
-0.04 |
1 | ||
| C2H5Cl | Chloroethane | C-Cl | 1.80 |
0.01 |
0.00 |
0.00 |
0.00 |
-0.02 |
63 |
| C-C-Cl | 110.70 |
-1.67 |
-1.75 |
-1.75 |
-1.63 |
-1.74 |
1 | ||
| C3H5Cl | 2-Chloropropene | C-Cl | 1.74 |
0.01 |
0.01 |
0.01 |
0.01 |
-0.01 |
63 |
| C=C-Cl | 119.00 |
-0.44 |
-0.13 |
-0.13 |
0.09 |
-0.62 |
1 | ||
| C3H7Cl | 1-Chloropropane | C-Cl | 1.80 |
0.01 |
0.00 |
0.00 |
0.00 |
-0.01 |
63 |
| C-C-Cl | 111.30 |
-2.78 |
-2.65 |
-2.65 |
-2.63 |
-2.38 |
1 | ||
| C3H7Cl | 2-Chloropropane | C-Cl | 1.81 |
0.02 |
0.01 |
0.01 |
0.01 |
-0.00 |
63 |
| C-C-Cl | 109.00 |
-1.87 |
-1.69 |
-1.69 |
-1.56 |
-1.81 |
1 | ||
| C4H9Cl | 2-Chloro-2-methylpropane | C-Cl | 1.83 |
0.02 |
0.02 |
0.02 |
0.02 |
-0.00 |
63 |
| C-C-Cl | 111.70 |
-5.96 |
-6.02 |
-6.02 |
-5.89 |
-5.83 |
1 | ||
| C6H5Cl | Chlorobenzene | C-Cl | 1.72 |
0.01 |
0.01 |
0.01 |
0.01 |
-0.01 |
63 |
| CNCl | Cyanogen Chloride | Cl-C | 1.63 |
-0.02 |
-0.00 |
0.01 |
-0.00 |
-0.01 |
59 |
| C-N | 1.16 |
-0.00 |
-0.01 |
-0.00 |
-0.01 |
-0.01 |
1 | ||
| CNCl | Cyanogen chloride | C-Cl | 1.63 |
-0.02 |
-0.00 |
0.01 |
-0.00 |
-0.01 |
63 |
| ClO | Chlorine monoxide | ClO | 1.55 |
0.00 |
0.04 |
1.40 |
0.04 |
0.02 |
1 |
| C2H3ClO | Acetyl chloride | C-Cl | 1.80 |
0.03 |
0.00 |
0.05 |
-0.00 |
-0.01 |
63 |
| C-C-Cl | 111.60 |
-2.73 |
-0.97 |
-4.07 |
-1.16 |
-0.07 |
1 | ||
| NClO | NOCl | Cl-N | 1.95 |
-0.14 |
-0.18 |
0.67 |
-0.18 |
-0.16 |
1 |
| N-O | 1.17 |
-0.00 |
-0.01 |
-0.06 |
-0.01 |
-0.02 |
1 | ||
| C-N-Cl | 114.00 |
0.91 |
4.65 |
-13.91 |
4.65 |
1.00 |
1 | ||
| NClO2 | NO2Cl | Cl-N | 1.83 |
0.00 |
0.00 |
0.38 |
0.00 |
0.00 |
1 |
| N-O-Cl | 1.21 |
0.00 |
0.00 |
-0.10 |
0.00 |
0.00 |
1 | ||
| HClO4 | HOClO3 | Cl=O | 1.41 |
-0.00 |
0.02 |
1.66 |
0.02 |
0.02 |
59 |
| Cl-O(H) | 1.64 |
0.02 |
-0.02 |
2.24 |
-0.02 |
-0.03 |
1 | ||
| O-Cl-O(H) | 104.10 |
1.31 |
-0.65 |
-89.56 |
-0.58 |
0.86 |
1 | ||
| ClF | Chlorine fluoride | ClF | 1.63 |
-0.03 |
0.01 |
0.01 |
0.01 |
-0.03 |
1 |
| CClOF | Carbonyl chloride fluoride | C=O | 1.17 |
0.01 |
0.01 |
0.02 |
0.01 |
0.01 |
59 |
| C-Cl | 1.73 |
0.03 |
0.00 |
0.04 |
0.00 |
-0.01 |
1 | ||
| Cl-C-O | 127.50 |
-1.68 |
0.55 |
4.89 |
0.54 |
-0.66 |
1 | ||
| C-F | 1.33 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.02 |
1 | ||
| F-C-Cl | 108.80 |
-0.83 |
3.37 |
0.65 |
3.37 |
1.27 |
1 | ||
| ClO3F | ClO3F | ClF | 1.63 |
0.01 |
-0.02 |
0.00 |
-0.02 |
-0.01 |
1 |
| ClO | 1.46 |
-0.05 |
-0.04 |
1.19 |
-0.04 |
-0.03 |
1 | ||
| OClF | 95.17 |
6.22 |
6.04 |
0.33 |
6.04 |
6.81 |
1 | ||
| CHClF2 | Chlorodifluoromethane | C-H | 1.09 |
0.00 |
0.02 |
0.02 |
0.02 |
0.03 |
72 |
| C-Cl | 1.74 |
0.05 |
0.05 |
0.05 |
0.05 |
0.04 |
1 | ||
| Cl-C-H | 107.00 |
3.85 |
4.19 |
4.19 |
4.19 |
3.17 |
1 | ||
| C-F | 1.35 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.02 |
1 | ||
| F-C-Cl | 110.50 |
-1.85 |
-0.85 |
-0.85 |
-0.85 |
-3.34 |
1 | ||
| F-C-Cl-H | 120.00 |
3.30 |
3.99 |
3.99 |
3.99 |
4.47 |
1 | ||
| ClF3 | Chlorine trifluoride | ClF | 1.60 |
0.03 |
0.03 |
0.03 |
0.03 |
0.01 |
1 |
| ClF' | 1.70 |
-0.02 |
0.00 |
0.00 |
0.00 |
-0.01 |
1 | ||
| FClF' | 87.50 |
-6.93 |
-2.63 |
-2.63 |
-2.64 |
-1.59 |
1 | ||
| ClF5 | Chlorine pentafluoride | Cl-F(ax) | 1.57 |
0.07 |
0.01 |
0.01 |
0.01 |
0.03 |
63 |
| Cl-F(eq) | 1.67 |
-0.03 |
-0.04 |
-0.04 |
-0.04 |
-0.02 |
1 | ||
| F-Cl-F | 86.00 |
-2.99 |
4.61 |
4.61 |
4.57 |
1.47 |
1 | ||
| CH3SCl | CH3SCl | C-S | 1.82 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.02 |
52 |
| S-Cl | 2.09 |
-0.06 |
-0.04 |
-0.04 |
-0.04 |
-0.05 |
1 | ||
| CH2Cl2 | Dichloromethane | C-Cl | 1.77 |
0.00 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
60 |
| Cl-C-Cl | 111.80 |
-2.78 |
-3.73 |
-3.73 |
-3.63 |
-2.29 |
1 | ||
| C-H | 1.10 |
-0.00 |
0.01 |
0.01 |
0.01 |
-0.00 |
1 | ||
| C2H2Cl2 | cis-Dichloroethylene | C=C | 1.35 |
-0.03 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
63 |
| C-Cl | 1.72 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| C-C-Cl | 123.80 |
-1.39 |
-1.52 |
-1.52 |
-1.50 |
-1.34 |
1 | ||
| C2H4Cl2 | 1,1-Dichloroethane | C-Cl | 1.77 |
0.02 |
0.02 |
0.02 |
0.02 |
0.01 |
63 |
| C-C-Cl | 111.00 |
-0.69 |
-0.73 |
-0.73 |
-0.91 |
-1.44 |
1 | ||
| C2H4Cl2 | trans-1,2-Dichloroethane | C-Cl | 1.79 |
0.01 |
0.00 |
0.00 |
0.00 |
-0.01 |
63 |
| C-C-Cl | 109.00 |
-2.28 |
-1.36 |
-1.36 |
-1.23 |
-1.38 |
1 | ||
| Cl2O | Cl2O | Cl-O | 1.70 |
0.00 |
-0.01 |
0.81 |
-0.01 |
-0.03 |
1 |
| Cl-O-Cl | 110.80 |
-0.98 |
0.35 |
-13.12 |
0.35 |
1.41 |
1 | ||
| CCl2O | Carbonyl chloride | C-O | 1.17 |
0.01 |
0.02 |
0.03 |
0.02 |
0.01 |
1 |
| C-Cl | 1.75 |
-0.01 |
-0.01 |
0.04 |
-0.01 |
-0.02 |
1 | ||
| Cl-C-O | 124.35 |
0.87 |
0.69 |
3.82 |
0.69 |
-0.56 |
1 | ||
| C2Cl2O2 | Oxalyl chloride | C-Cl | 1.74 |
0.01 |
-0.00 |
0.05 |
-0.00 |
-0.01 |
63 |
| C-C-Cl | 111.70 |
-3.15 |
-1.89 |
-3.87 |
-1.90 |
0.14 |
1 | ||
| CCl2F2 | Dichlorodifluoromethane | C-Cl | 1.77 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.02 |
1 |
| Cl-C-Cl | 108.50 |
1.84 |
0.30 |
0.30 |
0.30 |
4.02 |
1 | ||
| C-F | 1.33 |
0.00 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 | ||
| F-C-Cl | 109.83 |
0.46 |
1.47 |
1.47 |
1.47 |
-0.27 |
1 | ||
| SCl2O | Thionyl chloride | S-O | 1.43 |
0.01 |
0.00 |
0.00 |
0.00 |
0.01 |
68 |
| S-Cl | 2.07 |
0.01 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 | ||
| Cl-S-O | 108.00 |
0.55 |
2.02 |
4.17 |
2.00 |
0.26 |
1 | ||
| SCl2O2 | Sulfuryl chloride | S=O | 1.42 |
-0.02 |
-0.01 |
-0.00 |
-0.01 |
0.00 |
68 |
| S-Cl | 2.01 |
0.03 |
0.05 |
0.08 |
0.05 |
0.02 |
1 | ||
| O=S-Cl | 108.00 |
-2.18 |
-0.25 |
1.19 |
-0.25 |
-0.14 |
1 | ||
| CPH3SCl2O | O-Methyldichlorothiophosphate | P=S | 1.92 |
-0.04 |
-0.04 |
-0.03 |
-0.04 |
-0.02 |
68 |
| P-Cl | 2.01 |
0.01 |
0.02 |
0.02 |
0.02 |
-0.12 |
1 | ||
| S=P-Cl | 115.90 |
3.16 |
3.70 |
3.45 |
3.71 |
2.42 |
1 | ||
| P-O | 1.63 |
-0.01 |
0.02 |
0.03 |
0.02 |
-0.02 |
1 | ||
| S=P-O | 115.20 |
-4.29 |
-3.80 |
-5.05 |
-3.75 |
-8.46 |
1 | ||
| O-C | 1.45 |
-0.01 |
-0.00 |
-0.00 |
-0.00 |
-0.02 |
1 | ||
| C-H | 1.11 |
-0.01 |
-0.00 |
-0.00 |
-0.02 |
-0.02 |
1 | ||
| CPH3SCl2O | S-Methyldichlorothiophosphate | P=O | 1.45 |
0.02 |
0.03 |
0.03 |
0.03 |
0.02 |
68 |
| P-Cl | 2.02 |
0.00 |
0.01 |
0.02 |
0.01 |
-0.13 |
1 | ||
| O=P-Cl | 115.00 |
-0.68 |
-1.22 |
-0.08 |
-1.12 |
-2.64 |
1 | ||
| P-S | 2.10 |
0.01 |
-0.01 |
-0.01 |
-0.01 |
0.05 |
1 | ||
| O=P-S | 115.00 |
-1.36 |
-1.63 |
-2.28 |
-1.30 |
-2.51 |
1 | ||
| S-C | 1.83 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
0.01 |
1 | ||
| C-H | 1.14 |
-0.04 |
-0.02 |
-0.02 |
-0.04 |
-0.04 |
1 | ||
| CHCl3 | Chloroform | C-Cl | 1.78 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
60 |
| Cl-C-H | 107.50 |
2.01 |
2.78 |
2.78 |
2.78 |
2.06 |
1 | ||
| CCl3F | Trichlorofluoromethane | C-F | 1.33 |
0.01 |
0.03 |
0.03 |
0.03 |
-0.00 |
1 |
| C-Cl | 1.76 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| PCl3O | Phosphorus oxychloride | P=O | 1.45 |
0.01 |
0.03 |
0.03 |
0.03 |
0.02 |
63 |
| P-Cl | 1.99 |
0.00 |
0.01 |
0.01 |
0.01 |
-0.11 |
1 | ||
| O=P-Cl | 114.90 |
1.08 |
0.73 |
1.51 |
0.73 |
-2.44 |
1 | ||
| CCl4 | Carbon tetrachloride | C-Cl | 1.76 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
60 |
| C2Cl4 | Tetrachloroethylene | C-Cl | 1.72 |
-0.03 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
63 |
| C=C-Cl | 124.20 |
-1.62 |
-0.97 |
-0.97 |
-0.97 |
-1.29 |
1 | ||
| C6Cl4O2 | 2,3,5,6-Tetrachloro-1,4-benzoqui | C-Cl | 1.70 |
-0.02 |
-0.01 |
-0.01 |
-0.01 |
-0.02 |
63 |
| C2Cl6 | Hexachloroethane | C-C | 1.55 |
-0.02 |
-0.00 |
-0.00 |
-0.00 |
-0.03 |
1 |
| C-Cl | 1.74 |
0.01 |
0.01 |
0.01 |
0.01 |
0.02 |
1 | ||
| Cl-C-C | 109.00 |
0.96 |
1.44 |
1.44 |
1.43 |
1.51 |
1 | ||
| C6Cl6 | Hexachlorobenzene | C-Cl | 1.72 |
-0.03 |
-0.02 |
-0.02 |
-0.02 |
-0.03 |
63 |
| HBr | Hydrogen bromide | HBr | 1.42 |
0.01 |
0.03 |
0.03 |
0.03 |
0.04 |
73 |
| CH3Br | Bromomethane | C-Br | 1.93 |
0.02 |
0.02 |
0.02 |
0.01 |
0.01 |
53 |
| C-H | 1.09 |
0.01 |
0.02 |
0.02 |
0.01 |
0.00 |
1 | ||
| H-C-Br | 107.71 |
-0.01 |
0.01 |
0.01 |
1.46 |
0.94 |
1 | ||
| C2HBr | Bromoacetylene | H-C | 1.05 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
74 |
| C-C | 1.20 |
0.00 |
0.00 |
0.00 |
0.00 |
0.01 |
1 | ||
| C-Br | 1.79 |
-0.00 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
1 | ||
| CNBr | Cyanogen bromide | Br-C | 1.79 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 |
| C-N | 1.16 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| C2HBrO | Bromoketene | C-Br | 1.88 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
75 |
| C-H | 1.08 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.01 |
1 | ||
| H-C-Br | 124.45 |
-8.98 |
-9.25 |
-9.33 |
-9.28 |
-9.82 |
1 | ||
| C=C | 1.32 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| Br-C=C | 118.45 |
1.43 |
2.70 |
2.84 |
2.66 |
0.84 |
1 | ||
| C=O | 1.16 |
0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
1 | ||
| C2H3BrO | Acetyl bromide | C-C | 1.52 |
-0.02 |
-0.03 |
-0.03 |
-0.03 |
-0.04 |
53 |
| C-Br | 1.97 |
0.00 |
0.03 |
0.04 |
0.03 |
0.00 |
1 | ||
| Br-C-C | 111.00 |
2.63 |
-0.06 |
-1.08 |
-0.16 |
3.04 |
1 | ||
| C-O | 1.18 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| C-C-O | 127.10 |
3.41 |
1.53 |
1.14 |
1.45 |
2.38 |
1 | ||
| NBrO | BrNO | Br-N | 2.14 |
-0.00 |
-0.09 |
0.32 |
-0.09 |
-0.03 |
53 |
| N-O | 1.15 |
0.01 |
-0.00 |
-0.02 |
-0.00 |
-0.00 |
1 | ||
| Br-N-O | 114.50 |
-3.21 |
5.45 |
-1.49 |
5.44 |
-1.02 |
1 | ||
| BrF | Bromine fluoride | Br-F | 1.76 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 |
| BrO3F | Perbromyl fluoride | Br-F | 1.71 |
-0.04 |
-0.01 |
0.06 |
-0.01 |
-0.02 |
68 |
| Br=O | 1.58 |
0.00 |
-0.09 |
0.35 |
-0.09 |
-0.01 |
1 | ||
| F-Br=O | 103.30 |
-2.78 |
-3.14 |
-0.63 |
-3.14 |
-2.17 |
1 | ||
| BrF3 | Bromine trifluoride | Br-F | 1.72 |
0.03 |
0.04 |
0.04 |
0.04 |
0.03 |
1 |
| Br-F' | 1.81 |
-0.01 |
-0.04 |
-0.04 |
-0.04 |
0.00 |
1 | ||
| F-Br-F' | 86.21 |
-1.08 |
33.57 |
33.57 |
33.94 |
-4.22 |
1 | ||
| CBrF3 | Trifluorobromomethane | C-Br | 1.91 |
0.04 |
0.07 |
0.07 |
0.07 |
0.03 |
1 |
| C-F | 1.33 |
-0.00 |
0.01 |
0.01 |
0.01 |
-0.01 |
1 | ||
| F-C-Br | 110.33 |
1.63 |
3.72 |
3.72 |
3.72 |
1.36 |
1 | ||
| BrF5 | Bromine pentafluoride | Br-F(ax) | 1.70 |
0.04 |
0.08 |
0.08 |
0.08 |
0.02 |
68 |
| Br-F(eq) | 1.77 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
0.00 |
1 | ||
| F(ax)-B-F(eq | 84.78 |
0.50 |
3.83 |
3.83 |
3.71 |
-2.01 |
1 | ||
| SBrF5 | Sulfur pentafluoride bromide | S-Br | 2.30 |
-0.04 |
-0.01 |
-0.01 |
-0.01 |
0.01 |
52 |
| S-F(eq) | 1.65 |
-0.09 |
-0.07 |
-0.07 |
-0.07 |
-0.09 |
1 | ||
| Br-S-F(eq) | 90.95 |
0.95 |
2.77 |
2.77 |
2.77 |
-0.50 |
1 | ||
| S-F(ax) | 1.64 |
-0.06 |
-0.05 |
-0.05 |
-0.05 |
-0.08 |
1 | ||
| PSBrF2 | Thiophosphoryl monobromide diflu | P=S | 1.88 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.01 |
68 |
| P-F | 1.54 |
0.00 |
0.01 |
0.01 |
0.01 |
0.02 |
1 | ||
| F-P-S | 118.20 |
-1.31 |
-3.91 |
-3.91 |
-3.90 |
-1.27 |
1 | ||
| P-Br | 2.15 |
0.01 |
0.03 |
0.03 |
0.03 |
-0.02 |
1 | ||
| Br-P=S | 118.20 |
-1.14 |
3.75 |
3.75 |
3.72 |
6.98 |
1 | ||
| CH2BrCl | Bromochloromethane | C-Cl | 1.77 |
0.00 |
-0.00 |
-0.00 |
-0.01 |
-0.01 |
76 |
| C-Br | 1.93 |
0.01 |
0.02 |
0.02 |
0.02 |
0.01 |
1 | ||
| Br-C-Cl | 112.27 |
-3.05 |
-0.28 |
-0.28 |
-0.20 |
-0.48 |
1 | ||
| C-H | 1.07 |
0.02 |
0.04 |
0.04 |
0.03 |
0.02 |
1 | ||
| CH2Br2 | Dibromomethane | C-H | 1.08 |
0.02 |
0.03 |
0.03 |
0.02 |
0.02 |
53 |
| H-C-H | 113.60 |
0.04 |
-0.62 |
-0.62 |
-3.64 |
-2.29 |
1 | ||
| C-Br | 1.93 |
0.02 |
0.01 |
0.01 |
0.01 |
0.01 |
1 | ||
| Br-C-H | 106.49 |
1.16 |
1.51 |
1.51 |
2.35 |
1.97 |
1 | ||
| CBr2O | Carbonyl bromide | C-O | 1.18 |
-0.00 |
0.00 |
0.00 |
0.00 |
-0.00 |
59 |
| C-Br | 1.92 |
-0.00 |
0.01 |
0.03 |
0.01 |
-0.01 |
1 | ||
| Br-C-Br | 124.35 |
-1.43 |
0.68 |
1.79 |
0.69 |
-2.27 |
1 | ||
| C4Br2O2 | 1,2-Dibromocyclobutene-3,4-dione | C=C2 | 1.36 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
77 |
| C2-C3 | 1.52 |
0.00 |
0.01 |
0.01 |
0.01 |
0.00 |
1 | ||
| C=C2-C3 | 94.40 |
0.21 |
0.18 |
0.17 |
0.17 |
-0.10 |
1 | ||
| C-Br | 1.83 |
0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| Br-C=C | 133.00 |
2.50 |
3.39 |
3.19 |
3.41 |
2.36 |
1 | ||
| C-O | 1.19 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| O-C3-C2 | 135.00 |
2.75 |
2.26 |
2.47 |
2.16 |
1.96 |
1 | ||
| SBr2O | Thionyl bromide | S=O | 1.45 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.00 |
68 |
| S-Br | 2.25 |
0.00 |
-0.08 |
-0.08 |
-0.08 |
0.01 |
1 | ||
| Br-S-O | 107.60 |
-0.91 |
6.34 |
7.41 |
6.31 |
0.12 |
1 | ||
| Br-S-Br | 2.25 |
0.00 |
-0.08 |
-0.08 |
-0.09 |
0.01 |
1 | ||
| PBr3O | Phosphorus oxybromide | P=O | 1.46 |
0.01 |
0.03 |
0.03 |
0.03 |
0.00 |
68 |
| P-Br | 2.17 |
-0.00 |
0.01 |
0.01 |
0.00 |
-0.01 |
1 | ||
| O=P-Br | 114.20 |
-0.28 |
0.31 |
0.84 |
0.30 |
-0.19 |
1 | ||
| CBr4 | Carbon tetrabromide | C-Br | 1.94 |
0.01 |
-0.00 |
-0.00 |
-0.00 |
0.01 |
59 |
| C2Br4 | Tetrabromoethylene | C-C | 1.36 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
-0.03 |
53 |
| C-Br | 1.88 |
0.01 |
0.00 |
0.00 |
0.00 |
0.00 |
1 | ||
| Br-C-C | 122.40 |
0.83 |
0.79 |
0.79 |
0.79 |
0.52 |
1 | ||
| HI | Hydrogen iodide | H-I | 1.61 |
-0.00 |
0.03 |
0.03 |
0.03 |
0.03 |
73 |
| CH3I | Iodomethane | C-H | 1.08 |
0.01 |
0.02 |
0.02 |
0.00 |
0.01 |
53 |
| C-I | 2.13 |
0.02 |
0.01 |
0.01 |
0.00 |
0.01 |
1 | ||
| H-C-H | 111.20 |
-0.57 |
0.03 |
0.03 |
-1.09 |
-1.09 |
1 | ||
| C6H5I | Iodobenzene | C-I | 2.13 |
0.00 |
-0.02 |
-0.02 |
-0.02 |
-0.02 |
52 |
| IF | Iodine fluoride | I-F | 1.91 |
0.00 |
0.02 |
0.02 |
0.02 |
-0.05 |
1 |
| CIF3 | Trifluoroiodomethane | C-I | 2.13 |
0.02 |
0.02 |
0.02 |
0.02 |
0.05 |
1 |
| C-F | 1.33 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| F-C-I | 110.62 |
1.27 |
2.52 |
2.52 |
2.52 |
1.91 |
1 | ||
| IF5 | Iodine pentafluoride | I-F(ax) | 1.84 |
-0.04 |
0.07 |
0.07 |
0.07 |
-0.03 |
78 |
| I-F(eq) | 1.87 |
0.00 |
-0.03 |
-0.03 |
-0.03 |
0.02 |
1 | ||
| F(ax)-I-F(eq | 81.90 |
2.28 |
8.50 |
8.50 |
8.37 |
10.97 |
1 | ||
| C4H4IBr | 1-Bromo-4-iodobutadiene | Br-I | 3.95 |
0.37 |
1.36 |
1.36 |
1.39 |
0.22 |
52 |
| C-I | 2.11 |
0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-Br | 1.91 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.01 |
1 | ||
| CH2I2 | Diiodomethane | C-H | 1.09 |
0.01 |
0.01 |
0.01 |
0.01 |
0.00 |
52 |
| H-C-H | 112.00 |
-0.12 |
0.42 |
0.42 |
-2.98 |
-0.87 |
1 | ||
| C-I | 2.18 |
-0.02 |
-0.05 |
-0.05 |
-0.05 |
-0.02 |
1 | ||
| C2H2I2 | E-1,2-Diiodoethylene | C=C | 1.34 |
-0.01 |
-0.02 |
-0.02 |
-0.02 |
-0.01 |
52 |
| C-H | 1.09 |
-0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| H-C-C | 124.62 |
2.65 |
2.55 |
2.55 |
2.52 |
2.75 |
1 | ||
| C-I | 2.12 |
0.00 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-C-I | 121.57 |
0.29 |
0.10 |
0.10 |
0.02 |
-0.22 |
1 | ||
| C2H2I2 | Z-1,2-Diiodoethylene | C-C | 1.34 |
-0.01 |
-0.03 |
-0.03 |
-0.03 |
-0.01 |
52 |
| C-H | 1.09 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
-0.00 |
1 | ||
| H-C-C | 119.97 |
0.80 |
3.75 |
3.75 |
3.73 |
1.98 |
1 | ||
| C-I | 2.11 |
0.01 |
-0.01 |
-0.01 |
-0.01 |
-0.01 |
1 | ||
| C-C-I | 127.03 |
1.55 |
-0.65 |
-0.65 |
-0.64 |
0.33 |
1 | ||
| C6H4I2 | 1,2-Diiodobenzene | I-I | 3.76 |
-0.04 |
-0.07 |
-0.07 |
-0.07 |
0.00 |
52 |
| CHI3 | Iodoform | C-H | 1.09 |
0.02 |
0.02 |
0.02 |
0.02 |
0.01 |
52 |
| C-I | 2.18 |
-0.02 |
-0.05 |
-0.05 |
-0.05 |
-0.01 |
1 | ||
| I-C-H | 105.79 |
1.49 |
-0.37 |
-0.37 |
-0.37 |
0.13 |
1 | ||
| CI4 | Carbon tetraiodide | C-I | 2.15 |
0.02 |
-0.01 |
-0.01 |
-0.01 |
0.05 |
79 |
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49: INTERNE NO REFERENCE *+*+*+*+*+*+*+*+*+*+*+*+*+* *+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+* +* *+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+*+* +*
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