Errors in Geometries (Angstroms and Degrees)

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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 aC-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 torsC-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

qq

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 anglC-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

MgC10N2H12S2O4Mg(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

MgC20N2H22S2O2Mg(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

Mg2C18H30Cl2O2Mg(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 (guesseLi-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 trichloriAl-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-benzoquiC-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

Ca2C12H28Cl2O1Ca(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 dichTi-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

TiC16N2H14Cl2OTi(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(C2H5Ti-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

Ti2C10H20Cl6O6Ti(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

Ti2C12P4H36Cl6Ti(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

Ti2C2N2H6Cl8O4Ti(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 dihydroV-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 tricarboCr-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 tetrahyMn-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

MnC12N4H12Cl2OMn(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(0Fe-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 phenantholineFe-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 iroFe-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

FeC16N2H18S2O2Dicarbonyl ethylenediamine bis(pFe-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 iFe-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

NiC11N2H21S2O2Ni 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

NiC11N2H21S2O2Ni complex (Square, 2S and 2N foC-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, dianioCu-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, dihydrateCu-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

CuC4N8H12Cl2O2Cu(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, dianioCu-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

Cu2C10N4H20O10Cu(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

Cu2C12N2H28S2CCu(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 dihydriGe-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

GeC14N2H24O2F2GeC2O2F2 (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-digermyldiphospP-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

TiC10As2H10F12Ti(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

TiC18As2H34S2CTi(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

MnC7H10Se2ClO3Mn(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 TetramethyldiselenagermacyclohexSe-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 difluP=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 broCo-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

Li2C12N4H32Br2Li(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-dioneC=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

Li2C12H24Br2O4Li(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

CaC12N2H18Br2OCa(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, dianionCu-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

Cu2C10N2H10Br4Cu(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

Cu2C8N4H16Br4OCu(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

Ga2C10N2H10Br4Ga(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