Errors in Dipole (D)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

LiH Lithium hydride

5.70

-3.71

-2.58

-

0.03

-0.24

0.47

0.85

BH Borane(1)

1.27

0.32

-0.69

-

-0.97

-

-0.78

-0.78

B4H10 Tetraborane(10)

0.56

0.40

0.71

-

0.54

-

0.73

0.73

B10H14 Decaborane(14)

3.34

1.91

1.13

-

3.03

-

0.73

0.73

LiCH3 Methyl lithium

5.71

-0.29

-0.04

-

-0.52

-0.06

-0.71

0.00

LiC2H Lithium acetylide

6.08

0.01

0.34

-

-0.55

0.27

-1.40

-0.39

LiC2H3 LiCH=CH2

5.98

-0.47

-0.11

-

-1.06

0.26

-2.61

-0.01

LiC2H5 Ethyl lithium

5.71

-0.23

0.03

-

-0.46

0.17

-1.15

0.24

B4C2H6 C2B4H6

1.50

0.98

-0.07

-

2.26

-

0.72

0.72

C3H4 Cyclopropene

0.45

-0.28

-0.27

-0.08

-0.06

-0.09

0.03

0.03

C3H4 Propyne

0.78

0.35

0.44

-0.31

-0.42

-0.38

-0.66

-0.66

C3H6 Propene

0.37

0.21

0.26

-0.09

-0.14

-0.14

-0.33

-0.33

C3H8 Propane

0.08

-0.03

-0.02

-0.06

-0.08

-0.08

-0.08

-0.08

LiC3H7 Isopropyl lithium

5.92

-0.60

-0.32

-

-0.46

0.10

-1.42

0.15

C4H6 Bicyclobutane

0.68

-0.37

-0.35

-0.28

-0.25

-0.26

-0.27

-0.27

C4H6 Cyclobutene

0.13

0.29

0.25

0.02

0.02

0.04

-0.05

-0.05

LiC4H9 t-Butyl lithium

6.33

-1.00

-0.68

-

-0.23

0.21

-0.84

0.61

B2C4H6 C4B2H6

2.26

-1.58

-1.60

-

-0.62

-

-1.04

-1.04

C5H6 Cyclopentadiene

0.42

0.38

0.30

0.07

0.11

0.11

-0.24

-0.24

C5H8 Cyclopentene

0.20

0.26

0.22

-0.04

-0.05

-0.03

-0.15

-0.15

BeC5H6 Cyclopentadienylberyllium hydride

2.08

-1.39

-1.63

-

-0.26

-0.53

-0.08

-0.08

C6H6 Fulvene

0.42

0.15

-0.15

0.08

0.24

0.27

0.27

0.27

LiC6H5 Phenyl lithium

6.29

0.20

0.68

-

0.11

0.94

-0.37

0.88

C7H8 Toluene

0.36

0.28

0.32

-0.06

-0.10

-0.10

-0.31

-0.31

NH3 Ammonia

1.47

0.71

0.78

0.09

0.08

0.37

0.28

0.28

LiNH2 LiNH2

4.86

0.20

-0.22

-

-1.16

-0.34

-1.59

-1.23

CNH Hydrogen cyanide

2.98

-0.21

-0.33

-0.40

-0.28

-0.62

-0.48

-0.48

CNH5 Methylamine

1.31

0.70

0.72

0.17

0.08

0.19

0.17

0.17

LiCN Lithium isocyanide

9.28

-1.66

-1.43

-

-1.04

-0.87

-2.87

-2.25

C2NH3 Acetonitrile

3.92

0.01

-0.09

-0.72

-0.71

-1.03

-1.29

-1.29

C2NH3 Methyl isocyanide

3.85

-1.03

-0.51

-1.05

-0.16

-1.03

-1.68

-1.68

C2NH5 Ethyleneimine (Azirane)

1.90

0.33

0.26

0.01

-0.20

-0.15

-0.15

-0.15

C2NH7 Dimethylamine

1.03

0.84

0.81

0.36

0.24

0.21

0.15

0.15

C2NH7 Ethylamine

1.22

0.82

0.83

0.34

0.21

0.33

0.30

0.30

C3NH CH.C.CN

3.72

0.01

-0.20

-0.32

-0.39

-0.68

-0.50

-0.50

C3NH3 Acrylonitrile

3.87

-0.07

-0.24

-0.57

-0.62

-0.87

-0.90

-0.90

C3NH9 Trimethylamine

0.61

1.14

1.08

0.71

0.54

0.41

0.14

0.14

BC3NH12 Trimethyamine-Borane adduct

4.84

0.48

1.02

-

0.88

-

1.04

1.04

C4NH5 Pyrrole

1.74

0.52

0.43

0.26

0.44

0.21

0.07

0.07

C5NH5 Pyridine

2.22

0.16

0.13

-0.07

-0.28

-0.25

-0.26

-0.26

C6NH7 Aniline

1.53

0.28

0.23

0.10

0.04

0.05

-0.05

-0.05

CN2H2 Diazomethane

1.50

0.11

0.13

-0.01

0.42

-0.17

-0.25

-0.25

CN2H2 N=N-CH2-

1.59

0.44

0.39

0.22

0.28

0.04

-0.04

-0.04

CN2H6 Methylhydrazine

1.66

-0.88

-0.89

-1.10

-1.22

-1.09

-1.47

-1.47

CN3H3 Methyl Azide

2.17

1.02

1.03

0.19

0.13

-0.23

-0.54

-0.54

H2O Water

1.85

0.28

0.22

0.02

-0.11

0.01

-0.07

-0.07

LiHO Lithium hydroxide

4.53

0.12

0.30

-

-1.46

-0.89

-1.75

-1.95

CO Carbon monoxide

0.11

0.64

0.06

-0.03

0.07

-0.05

0.09

0.09

CH2O Formaldehyde

2.33

0.34

0.49

-0.12

-0.16

-0.01

-0.17

-0.17

CH4O Methanol

1.70

0.24

0.34

-0.09

-0.22

-0.08

-0.22

-0.22

BCH3O BH3CO

1.80

0.01

0.54

-

0.17

-

1.16

1.16

C2H2O Ketene

1.42

-0.61

-0.54

-0.35

-0.36

-0.07

-0.38

-0.38

C2H4O Acetaldehyde

2.69

0.39

0.52

-0.09

-0.15

0.00

-0.31

-0.31

C2H4O Ethylene oxide

1.89

-0.02

0.40

-0.06

-0.12

0.02

0.03

0.03

C2H6O Dimethyl ether

1.30

0.32

0.53

0.12

-0.05

0.13

-0.03

-0.03

C2H6O Ethanol

1.69

0.12

0.22

-0.17

-0.24

-0.14

-0.29

-0.29

C3H2O Propynal

2.47

0.48

0.67

0.25

0.15

0.34

0.38

0.38

C3H4O Acrolein

3.12

-0.42

-0.25

-0.72

-0.76

-0.59

-0.66

-0.66

C3H6O Acetone

2.88

0.48

0.64

0.01

-0.10

0.04

-0.36

-0.36

C4H4O Furan

0.66

-0.53

-0.28

-0.22

-0.45

-0.17

-0.24

-0.24

C4H10O Diethyl ether

1.15

0.14

0.31

0.03

0.00

0.10

-0.06

-0.06

C6H6O Phenol

1.45

-0.14

-0.09

-0.23

-0.31

-0.22

-0.29

-0.29

C7H8O Anisole

1.38

0.07

0.24

-0.15

-0.30

-0.13

-0.31

-0.31

C3NH7O Dimethylformamide

3.82

0.58

0.69

-0.28

-0.49

-0.27

-0.77

-0.77

N2O Nitrous oxide

0.17

0.35

0.28

0.11

0.10

0.47

0.59

0.59

CH2O2 Formic acid

1.41

-0.02

0.03

-0.02

0.10

0.07

0.08

0.08

C2H4O2 Acetic acid

1.74

0.25

0.33

0.05

0.09

0.15

-0.06

-0.06

C2H4O2 Methyl formate

1.77

-0.11

-0.07

-0.32

-0.18

-0.26

-0.14

-0.14

C3H6O2 Methyl acetate

1.72

0.25

0.25

0.03

0.11

0.05

0.03

0.03

C3H6O2 Propionic acid

1.75

0.09

0.22

-0.03

0.05

0.10

-0.10

-0.10

NHO2 Nitrous acid, cis

1.42

0.24

0.27

0.16

-0.15

0.02

0.14

0.14

NHO2 Nitrous acid, trans

1.86

-0.32

-0.05

0.15

0.23

0.45

0.42

0.42

O3 Ozone

0.53

1.87

1.08

0.59

1.18

0.67

0.65

0.65

NHO3 Nitric acid

2.17

-0.27

-0.29

0.20

0.16

0.40

0.61

0.61

HF Hydrogen fluoride

1.83

-0.38

-0.39

-0.03

-0.43

-0.09

0.16

0.16

LiF Lithium fluoride

6.28

-0.11

-1.00

-

-0.96

-0.95

-1.01

-1.34

BF BF

0.50

2.00

-0.12

-

0.12

-

-0.13

-0.13

BH2F BH2F

0.80

0.69

0.53

-

-0.47

-

-0.17

-0.17

CH3F Fluoromethane

1.86

-0.06

-0.21

-0.17

-0.42

-0.24

-0.10

-0.10

C2HF Fluoroacetylene

0.70

-0.03

-0.18

0.41

0.41

0.36

0.88

0.88

C2H3F Fluoroethylene

1.43

0.06

-0.04

0.05

-0.06

-0.04

0.27

0.27

C2H5F Fluoroethane

1.96

-0.04

-0.14

-0.20

-0.38

-0.27

-0.09

-0.09

C6H5F Fluorobenzene

1.66

0.03

-0.03

0.03

-0.06

-0.09

0.30

0.30

CNF Cyanogen fluoride

2.17

-0.28

-0.25

-0.83

-0.54

-0.96

-1.28

-1.28

HOF Hypofluorous acid

2.23

-0.75

-0.61

-0.58

-0.55

-0.63

-0.42

-0.42

CHOF HCOF

2.02

0.57

0.58

0.52

0.44

0.56

0.48

0.48

NOF Nitrosyl fluoride

1.81

-0.64

-0.67

-1.32

-1.55

-1.43

-1.30

-1.30

NO2F Fluorine nitrite

0.47

-0.24

0.02

-0.10

0.42

0.35

0.19

0.19

BHF2 BHF2

0.90

0.73

0.92

-

0.19

-

0.44

0.44

CH2F2 Difluoromethane

1.96

0.23

0.05

0.18

-0.14

0.08

0.25

0.25

BCH3F2 Methyldifluoroborane

1.60

0.37

0.64

-

0.44

-

0.32

0.32

C2H4F2 1,1-Difluoroethane

2.30

0.23

0.13

0.06

-0.18

-0.03

0.20

0.20

N2F2 cis-Difluorodiazene

0.16

0.77

0.90

0.25

0.48

0.50

-0.14

-0.14

OF2 Difluorine oxide

0.30

-0.16

0.31

-0.11

0.08

-0.19

0.02

0.02

COF2 Carbonyl fluoride

0.95

-0.20

-0.08

0.04

0.13

0.33

-0.13

-0.13

BCH3OF2 Methoxydifluoroborane

2.62

-0.03

0.27

-

-0.16

-

-0.22

-0.22

CHF3 Trifluoromethane

1.65

0.52

0.31

0.64

0.23

0.44

0.58

0.58

C2HF3 Trifluoroethylene

1.30

0.05

-0.09

0.31

0.19

0.14

0.52

0.52

C2H3F3 1,1,1-Trifluoroethane

2.32

0.55

0.47

0.42

0.08

0.27

0.55

0.55

NF3 Nitrogen trifluoride

0.24

0.21

0.44

-0.09

0.02

-0.20

-0.04

-0.04

C2NF3 Trifluoroacetonitrile

1.26

-0.69

-0.67

-1.11

-0.94

-1.23

-0.90

-0.90

C2HO2F3 Trifluoroacetic acid

2.28

-0.13

-0.33

-0.08

-0.32

-0.41

0.16

0.16

NaH Sodium hydride

7.00

-3.26

-1.57

-

-3.04

-0.87

-0.79

-0.34

NaLi Sodium lithium

0.50

-0.50

-0.50

-

-0.50

-0.50

-0.50

-0.50

NaF Sodium fluoride

8.12

-0.35

0.37

-

-2.99

-2.18

-0.93

-1.92

AlF Aluminum fluoride

1.53

0.17

0.41

-

1.76

-0.53

-0.94

-1.22

SiC2H6 Vinylsilane

0.66

-0.13

0.03

-

-0.40

-0.08

0.74

-0.12

SiC2H8 Dimethylsilane

0.75

-0.04

-0.04

-

-0.29

-0.30

0.29

-0.57

SiC2H8 Ethylsilane

0.81

-0.11

-0.17

-

-0.44

-0.44

0.14

-0.71

SiC3H10 Trimethylsilane

0.53

0.10

-0.03

-

-0.16

-0.13

0.32

-0.36

SiH2F2 Difluorosilane

1.54

0.71

-0.15

-

-0.15

0.04

-0.55

0.69

SiHF3 Trifluorosilane

1.27

0.61

-0.37

-

0.25

0.28

-0.20

1.54

Si2C6NH19 Hexamethyldisilazane

0.37

0.18

0.07

-

-0.04

0.27

0.07

-0.11

PH3 Phosphine

0.58

1.79

1.49

0.88

0.60

1.71

-0.46

0.77

CPH Methinophosphide

0.39

0.87

0.10

0.83

-0.02

1.43

-0.09

1.19

CPH5 Methylphosphine

1.10

1.71

0.75

0.26

0.05

0.91

-0.28

0.50

C2PH7 Dimethylphosphine

1.23

1.83

0.49

0.03

-0.07

0.56

-0.14

0.58

C3PH9 Trimethylphosphine

1.19

1.76

0.28

-0.14

-0.11

0.33

0.00

0.73

PN Phosphorus nitride

1.88

0.52

0.79

-0.76

0.39

-1.31

0.84

-0.74

CPH2F CH2=P-F

1.35

1.38

0.06

0.27

-0.05

-0.05

-0.28

0.74

PF3 Phosphorus trifluoride

1.03

0.80

0.74

1.72

1.21

0.63

0.29

1.41

POF3 Phosphorus oxyfluoride

1.76

-1.59

-0.13

0.08

0.25

0.88

-0.56

-0.55

P2H4 P2H4

0.92

-0.91

-0.89

-0.82

-0.90

-0.80

-0.90

-0.84

H2S Hydrogen sulfide (H2S)

0.97

0.82

0.46

0.45

0.81

0.89

0.09

0.51

CS Carbon sulfide

0.68

-0.49

0.44

0.05

0.74

1.56

0.08

-0.24

CH2S Thioformaldehyde

1.65

-0.18

-0.24

0.18

0.42

0.18

-0.03

0.20

CH4S Thiomethanol

1.52

0.41

0.26

0.12

0.44

0.25

-0.15

0.01

C2H6S Dimethyl thioether

1.50

0.34

0.32

0.12

0.46

0.07

0.04

0.07

C2H6S Thioethanol

1.52

0.44

0.29

0.21

0.45

0.27

-0.16

-0.04

C4H4S Thiophene

0.53

-0.17

-0.04

-0.38

0.14

-0.19

-0.35

0.01

C2NH3S Methyl isothiocyanate

4.03

0.70

0.45

0.60

-0.62

-1.35

-1.58

-0.99

CSO Carbon oxysulfide

0.71

-0.64

-0.21

-0.35

-0.32

-0.03

-0.61

-0.31

C2H6SO Dimethyl sulfoxide

3.96

0.65

0.75

0.21

0.53

-0.01

0.23

0.67

SO2 Sulfur dioxide

1.58

0.94

0.31

2.93

2.04

2.71

2.00

2.15

SF2 Sulfur difluoride

1.05

0.75

0.49

0.93

-0.06

0.28

0.33

0.88

SiCH6S CH3-S-SiH3

1.38

2.79

1.95

-

-0.78

0.61

0.43

1.13

C2H6S2 2,3-Dithiabutane

1.98

0.33

0.25

0.30

0.62

0.23

0.06

-0.08

HCl Hydrogen chloride

1.12

0.63

0.40

0.38

0.26

0.26

-0.05

0.36

LiCl Lithium chloride

7.09

1.35

0.96

-

-0.55

-0.03

-1.70

-1.20

BH2Cl BH2Cl

0.70

0.78

0.49

-

0.59

-

-0.60

0.36

CH3Cl Methyl chloride

1.89

0.20

0.03

0.45

-0.51

-0.38

-0.03

0.08

C2HCl Chloroacetylene

0.44

0.16

-0.23

-0.17

-0.30

-0.17

0.27

0.34

BC2H6Cl Dimethylchloroborane

0.86

1.01

1.22

-

0.16

-

0.07

1.02

CNCl Cyanogen chloride

2.80

-0.43

-0.24

-0.38

0.33

-0.62

-0.71

-0.81

ClO Chlorine oxide

1.24

1.17

1.72

1.25

2.64

0.86

1.30

0.31

NClO Nitrosyl chloride

1.86

0.05

-0.54

-0.45

-1.53

-1.00

-0.87

-0.18

ClF Chlorine fluoride

0.88

-0.70

-0.78

0.32

0.54

0.03

-0.16

0.59

NaCl Sodium chloride

8.97

0.49

-2.33

-

-1.27

-1.61

-0.07

-1.71

BHCl2 BHCl2

0.50

0.64

0.62

-

-0.04

-

-0.41

0.40

BCH3Cl2 Methyldichloroborane

1.45

0.32

0.42

-

-0.76

-

-0.60

0.46

BCH3Cl2O Methoxydichloroborane

2.35

0.28

0.33

-

-1.13

-

-0.32

0.44

SiH2Cl2 Dichlorosilane

1.18

0.85

-0.02

-

1.51

0.59

-0.76

2.27

SCl2 Sulfur dichloride

0.36

0.86

0.37

1.48

0.22

-0.32

0.13

0.61

SiHCl3 Trichlorosilane

0.86

0.44

-0.25

-

1.53

0.56

-0.65

1.87

KF Potassium fluoride

8.56

0.18

-0.82

-

-0.21

-1.03

-

0.01

KCl Potassium chloride

10.24

0.47

0.28

-

0.91

0.46

-

1.28

CaF Calcium monofluoride

3.07

1.51

0.86

-

-0.15

-0.35

-

-0.07

CaCl Calcium monochloride

4.27

2.52

0.89

-

1.22

0.02

-

0.14

ZnC2H6 Dimethyl zinc

0.40

-0.40

-0.40

-

-0.40

-0.40

-0.40

-0.40

ZnC4H10 Diethyl zinc

0.00

0.06

0.05

-

0.11

0.05

0.06

0.08

ZnC6H14 Di-n-propyl zinc

0.10

-0.01

-0.03

-

-0.04

-0.04

-0.05

-0.03

ZnC8H18 Di-n-butyl zinc

0.00

0.49

0.35

-

0.07

0.14

0.30

0.23

GaF Gallium fluoride

2.50

0.40

0.20

-

1.35

0.64

-

1.00

GeCH6 Methylgermane

0.64

-0.29

-0.57

-

-0.33

-0.50

-

-0.59

GeC2H4 Germylacetylene

0.14

0.75

0.77

-

0.46

0.25

-

0.81

GeC2H8 Dimethylgermane

0.62

-0.27

-0.49

-

-0.23

-0.52

-

-0.51

GeC3H10 Trimethylgermane

0.67

-0.40

-0.55

-

-0.31

-0.62

-

-0.55

GeCNH3 Cyanogermane

3.99

0.25

-0.07

-

-0.29

-0.86

-

-1.79

GeN3H3 Germylazide

2.58

2.37

1.86

-

0.13

-0.07

-

0.02

GeO Germanium oxide

3.28

0.83

-0.18

-

-0.19

-0.64

-

0.25

GeC4H12O Methoxytrimethylgermane

1.73

0.28

0.29

-

-0.03

-0.10

-

-0.47

GeC4H12O2 Dimethoxydimethylgermane

1.73

-0.77

-1.02

-

-0.63

-1.11

-

-0.71

GeC4H12O3 Trimethoxymethylgermane

1.91

-0.52

0.11

-

-0.72

-1.27

-

-1.22

GeH3F Fluorogermane

2.30

1.41

1.06

-

-0.33

-0.23

-

-0.46

GeF2 Germanium difluoride

2.61

0.26

0.62

-

-0.90

0.55

-

1.97

GeCH3F3 Methyltrifluorogermane

3.80

-0.74

0.55

-

-0.94

-0.82

-

-0.68

GeS Germanium sulfide

2.00

2.11

0.63

-

2.50

2.25

-

3.48

GeH3Cl Chlorogermane

2.10

1.16

0.82

-

0.20

0.38

-

1.49

GeC3H9Cl Trimethylchlorogermane

2.78

0.45

0.87

-

0.11

-0.25

-

0.70

GeC2H6Cl2 Dimethylgermanium dichloride

3.14

0.73

0.84

-

0.10

-0.21

-

0.84

GeCH3Cl3 Trichloromethylgermane

2.70

0.93

0.63

-

0.04

-0.16

-

0.78

AsH3 Arsine

0.20

0.94

0.54

-

0.54

0.64

-

1.91

C3AsH9 Trimethylarsine

1.10

0.04

-0.33

-

-0.39

-0.86

-

1.00

C2AsH6Cl Dimethylarsenic chloride

3.06

0.32

0.41

-

0.22

-0.32

-

-0.03

CAsH3Cl2 Methylarsenic dichloride

2.80

0.58

0.57

-

0.42

0.14

-

-0.01

AsCl3 Arsenic trichloride

2.10

-0.14

-0.01

-

-0.27

0.07

-

-1.10

HSe Selenyl radical

0.48

0.60

0.53

-

0.45

0.03

-

-0.07

H2Se Hydrogen selenide

0.24

1.26

1.08

-

1.11

0.41

-

0.26

C2H6Se Dimethylselenium

1.41

-0.54

-0.09

-

0.47

-0.21

-

-0.48

C4H4Se Selenophene

0.37

-0.24

0.01

-

0.97

0.26

-

0.21

C4H8Se Tetrahydroselenophene

1.93

-0.50

-0.05

-

0.43

-0.12

-

-0.67

SeO2 Selenium dioxide

2.70

2.80

1.78

-

0.92

3.73

-

0.33

SeF Selenium fluoride

1.52

1.15

-0.16

-

-0.16

0.13

-

1.36

CSeS Thiocarbonyl selenide

0.03

0.52

1.27

-

1.26

0.34

-

0.01

GeSe Germanium selenide

1.65

-0.55

-0.26

-

-0.02

1.28

-

7.82

HBr Hydrogen bromide

0.83

0.81

0.33

-

0.44

0.55

0.33

0.24

LiBr Lithium bromide

7.23

1.55

0.73

-

-0.84

0.45

-2.55

-0.96

CH3Br Bromomethane

1.82

-0.03

-0.24

-

-0.27

-0.34

0.05

-0.26

C2HBr Bromoacetylene

0.00

0.47

0.12

-

0.28

0.57

0.83

0.43

C2H3Br Bromoethylene

1.42

0.27

0.09

-

-0.09

-0.11

0.20

-0.11

C2H5Br Bromoethane

2.03

0.18

0.05

-

-0.18

-0.37

-0.05

-0.37

C3H7Br 1-Bromopropane

2.18

0.11

-0.04

-

-0.37

-0.48

-0.14

-0.47

C6H5Br Bromobenzene

1.70

0.24

0.08

-

-0.52

-0.25

0.10

-0.28

BrO Bromine oxide

1.61

-0.34

0.33

-

0.48

-0.26

-0.08

-0.42

C2H3BrO Acetyl bromide

2.43

1.04

0.94

-

0.53

0.16

0.14

0.02

BrF Bromine fluoride

1.42

-0.28

-0.62

-

0.83

0.04

0.08

0.68

CBrF3 Bromotrifluoromethane

0.65

0.17

0.35

-

0.26

0.37

0.31

0.53

NaBr Sodium bromide

9.09

-0.05

-1.42

-

-1.08

-1.09

0.22

-1.53

BrCl Bromine chloride

0.52

0.28

0.08

-

-0.46

-0.07

-0.09

0.23

KBr Potassium bromide

10.60

-0.29

0.28

-

1.66

-0.14

-

0.34

CaBr Calcium monobromide

4.36

2.13

0.15

-

1.50

-0.11

-

0.09

GeH3Br Bromogermane

1.70

1.68

0.81

-

1.22

0.61

-

1.92

GeC3H9Br Trimethylbromogermane

2.84

0.61

0.51

-

0.97

-0.27

-

0.62

CH2Br2 Dibromomethane

1.43

0.23

-0.02

-

0.01

-0.11

0.18

-0.06

CBr2F2 Difluorodibromomethane

0.66

0.01

-0.03

-

-0.12

-0.06

0.11

0.17

SiH2Br2 Dibromosilane

1.43

0.01

-0.28

-

1.66

0.37

-0.26

1.90

CHBr3 Bromoform

0.99

0.22

0.00

-

-0.04

-0.08

0.07

-0.08

GeC2H3Br3 Tribromovinylgermane

2.47

1.23

0.28

-

1.06

0.28

-

1.66

AsBr3 Arsenic tribromide

1.66

-0.55

-0.34

-

0.23

-0.19

-

-1.63

RbF Rubidium fluoride

8.51

0.25

0.67

-

0.22

0.38

-

0.59

RbCl Rubidium chloride

10.48

1.51

1.31

-

1.71

0.39

-

0.76

RbBr Rubidium bromide

10.86

2.54

0.94

-

0.98

-0.13

-

0.53

SrO Strontium oxide

8.90

2.38

0.85

-

-0.33

0.19

-

-2.97

SrH8O4F2 cis-Sr(II)(H2O)4.F2

1.33

2.83

1.33

-

3.00

3.30

-

6.21

SrH8Cl2O4 cis-Sr(II)(H2O)4.Cl2

5.00

0.87

-1.96

-

-1.67

-3.13

-

-4.52

SrH8Br2O4 cis-Sr(II)(H2O)4.Br2

5.40

-2.00

-3.91

-

-4.59

-3.44

-

-4.91

CdCH3F Methyl cadmium fluoride

3.20

1.53

0.42

-

-0.42

-

-0.78

0.14

CdCH3Cl Methyl cadmium chloride

3.40

0.33

-0.44

-

0.94

-

-1.63

0.29

InF Indium fluoride

3.40

3.60

-0.10

-

-1.32

-2.01

-

-1.82

InCH3SF2 InF2(CH3S)

4.00

-0.86

-0.89

-

0.77

0.67

-

0.64

InCl Indium chloride

3.80

4.38

0.54

-

0.12

-1.40

-

-0.35

SnC2H8 Dimethylstannane

0.78

-0.07

0.12

-

-0.16

-0.51

-

-0.25

SnC3H10 Trimethyltin hydride

0.67

-0.07

-0.06

-

-0.22

-0.47

-

-0.48

SnC9H14 Phenyltrimethylstannane

0.51

0.49

0.07

-

-0.18

0.36

-

-0.18

SnO Tin oxide

4.30

-1.33

-1.32

-

-1.38

0.39

-

-1.37

SnC2H6F2 Dimethyltin difluoride

4.50

-0.47

0.08

-

-0.71

-1.11

-

0.48

SnS Tin sulfide

3.20

1.76

0.48

-

-0.43

1.48

-

-0.09

SnC3H9Cl Trimethyltin chloride

3.50

0.57

0.60

-

0.52

0.68

-

0.05

SnC2H6Cl2 Dimethyltin dichloride

4.41

0.01

0.09

-

0.10

0.39

-

0.10

SnC3H9Br Trimethyltin bromide

3.45

-0.11

0.07

-

1.68

0.47

-

-0.29

SnC2H6Br2 Dimethyltin dibromide

3.60

0.07

-0.01

-

2.48

0.72

-

0.21

SbH3 Stibine

0.10

0.47

0.91

-

0.42

0.12

-

0.49

C3SbH9 Trimethyl stibine

1.00

-0.63

-0.39

-

-0.68

-0.57

-

-0.87

C2SbH6F Dimethyl antimony fluoride

2.90

1.15

0.96

-

0.30

-0.55

-

0.52

C2SbH6Cl Dimethyl antimony chloride

3.20

0.62

0.41

-

0.58

1.04

-

0.28

C4SbH10Cl Diethyl antimony chloride

3.40

0.30

0.04

-

0.17

0.69

-

-0.01

SnTe Tin telluride

2.20

3.40

-0.17

-

0.58

-1.44

-

6.79

HI Hydrogen iodide

0.44

1.80

0.64

0.96

0.53

0.83

0.49

0.57

LiI Lithium iodide

7.43

1.27

1.88

-

0.08

1.15

5.70

-0.24

CH3I Methyl iodide

1.65

0.38

-0.43

0.17

-0.21

-0.30

0.15

-0.28

C2H5I Iodoethane

1.91

0.54

-0.04

0.24

-0.08

-0.41

0.01

-0.50

C3H7I 1-Iodopropane

2.04

0.53

-0.16

0.15

-0.27

-0.50

-0.06

-0.58

C6H5I Iodobenzene

1.70

0.56

-0.08

-0.02

-0.91

-0.27

0.10

-0.10

CIF3 Trifluoroiodomethane

1.00

0.43

0.49

0.81

0.55

0.67

0.84

1.13

NaI Sodium iodide

9.21

0.88

1.18

-

-0.39

-0.52

0.13

-0.98

KI Potassium iodide

10.82

0.50

0.39

-

2.41

-0.69

-

-0.34

CaI Calcium monoiodide

4.60

0.98

-0.06

-

1.96

0.49

-

0.16

GeH3I Iodogermane

1.81

2.36

0.33

-

0.75

-0.16

-

1.35

IBr Iodine bromide

0.74

0.02

-0.02

-

-0.21

-0.11

0.17

-0.02

RbI Rubidium iodide

11.48

-0.84

2.73

-

1.07

-0.17

-

-0.79

SrI Strontium iodide

3.50

7.76

0.89

-

2.58

-0.02

-

0.14

SnC3H9I Trimethyltin iodide

3.37

2.30

0.26

-

1.27

0.40

-

-1.01

CH2I2 Diiodomethane

1.62

0.08

-0.65

0.00

-0.41

-0.50

-0.21

-0.47

SrH8I2O4 cis-Sr(II)(H2O)4.I2

5.40

3.84

-2.16

-

-4.15

-1.19

-

-5.35

SnC2H6I2 Dimethyltin diiodide

3.35

2.50

0.24

-

1.78

-2.03

-

-0.77

CsHO Cesium hydroxide

7.10

0.93

1.26

-

1.85

1.78

-

2.42

CsF Cesium fluoride

7.85

1.74

2.82

-

-4.19

1.46

-

2.29

CsH6O3F Cs(+)(H2O)3.F

4.90

-0.50

-0.36

-

3.53

1.38

-

5.21

CsCl Cesium chloride

10.36

1.71

1.56

-

2.09

1.53

-

2.39

CsH6ClO3 Cs(+)(H2O)3.Cl

5.80

1.22

-0.34

-

3.06

1.81

-

7.16

CsBr Cesium bromide

10.82

1.87

0.33

-

1.21

0.53

-

2.49

CsH6BrO3 Cs(+)(H2O)3.Br

5.90

1.44

0.38

-

2.44

0.35

-

7.38

CsI Cesium iodide

11.69

1.83

-1.86

-

0.72

-0.05

-

1.36

CsH6IO3 Cs(+)(H2O)3.I

6.60

2.80

-0.41

-

3.45

0.07

-

6.67

BaO Barium oxide

8.00

5.16

1.00

-

-1.92

-1.35

-

-2.20

BaI Barium monoiodide

5.97

6.97

-2.15

-

0.06

-1.34

-

-0.83

HgC2NH3 Methylmercuric cyanide

4.69

-0.66

-0.65

-

-0.62

-0.63

-0.34

-1.16

HgCH3Cl Methylmercuric chloride

3.36

-0.18

-0.06

-

-0.10

0.13

-0.85

0.06

HgC2H5Cl Ethylmercuric chloride

2.99

0.43

0.74

-

0.20

0.67

-0.44

0.38

HgCl2 Mercury dichloride

1.23

-1.23

-1.23

-

-1.23

-1.23

-1.23

-1.23

HgCH3Br Methylmercuric bromide

3.10

-0.13

-0.64

-

0.30

0.05

-0.45

0.11

HgC2H5Br Ethylmercuric bromide

2.80

0.41

0.07

-

0.59

0.47

-0.09

0.34

HgBr2 Mercury dibromide

0.95

-0.95

-0.95

-

-0.95

-0.95

-0.95

-0.95

HgCH3I Methylmercuric iodide

1.30

2.54

0.64

-

1.46

1.80

1.61

1.58

HgC2H5I Ethylmercuric iodide

3.04

1.09

-0.67

-

-0.25

0.16

-0.08

-0.28

TlCl Thallium chloride

4.54

0.87

1.26

-

0.65

2.99

-

2.84

TlBr Thallium bromide

4.49

0.28

0.79

-

0.41

1.85

-

2.39

TlI Thallium iodide

4.61

1.95

0.62

-

0.30

2.45

-

1.98

PbO Lead oxide

4.64

0.46

0.60

-

-0.87

0.35

-

-1.02

PbS Lead sulfide

3.59

-0.08

-0.57

-

-0.65

1.01

-

-0.34

PbC4H12S Pb(CH3)3(CH3S)

2.50

0.05

0.66

-

0.56

-0.30

-

-0.24

PbC3H9Cl Trimethyllead chloride

4.50

0.74

0.33

-

0.02

-0.66

-

0.07

PbSe Lead selenide

3.28

-0.22

1.57

-

-0.31

1.33

-

2.76

PbTe Lead telluride

2.73

2.09

0.74

-

-0.04

-1.26

-

6.11

BiH3 Bismuth trihydride

0.40

0.49

0.31

-

1.76

2.47

-

0.88

BiC2H6F Dimethyl bismuth fluoride

4.80

0.60

0.72

-

-0.62

3.27

-

-0.15

BiF3 Bismuth trifluoride

5.80

-4.98

0.15

-

0.49

-5.27

-

-5.70

BiC2H6Cl Dimethyl bismuth chloride

4.70

-0.12

-0.33

-

0.55

3.88

-

1.15

BiC4H10Cl Diethyl bismuth chloride

5.20

-0.32

-0.83

-

-0.07

2.07

-

0.99

BiCl3 Bismuth trichloride

4.60

0.22

-0.17

-

0.92

-4.55

-

-1.05

BiBr3 Bismuth tribromide

3.60

1.19

-0.39

-

2.25

-3.37

-

0.46