Date: Sun Jul 12 11:36:03 2020 Errors in Dipole

Errors in Dipole (D)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

Ref.

LiH Lithium hydride

5.70

-3.71

-2.58

-2.58

-2.58

-2.58

-

1

BH Borane(1)

1.27

0.32

-0.69

-0.69

-0.69

-0.69

-

2

B4H10 Tetraborane(10)

0.56

0.40

0.64

0.71

0.71

0.71

-

3

B10H14 Decaborane(14)

3.34

1.91

1.17

1.13

1.13

1.14

-

1

LiCH3 Methyl lithium

5.71

-0.29

0.07

-0.04

-0.04

-0.04

-

4

LiC2H Lithium acetylide

6.08

0.01

0.34

0.34

0.34

0.34

-

4

LiC2H3 LiCH=CH2

5.98

-0.47

-0.11

-0.11

-0.11

-0.11

-

4

LiC2H5 Ethyl lithium

5.71

-0.23

0.08

0.03

0.03

0.03

-

4

B4C2H6 C2B4H6

1.50

0.98

-0.07

-0.07

-0.07

-0.07

-

5

C3H4 Cyclopropene

0.45

-0.28

-0.26

-0.27

-0.27

-0.27

-0.08

6

C3H4 Propyne

0.78

0.35

0.40

0.44

0.44

0.45

-0.31

6

C3H6 Propene

0.37

0.21

0.24

0.26

0.26

0.26

-0.09

6

C3H8 Propane

0.08

-0.03

-0.05

-0.02

-0.02

-0.02

-0.06

6

LiC3H7 Isopropyl lithium

5.92

-0.60

-0.30

-0.32

-0.32

-0.32

-

4

C4H6 Bicyclobutane

0.68

-0.37

-0.34

-0.35

-0.35

-0.35

-0.28

6

C4H6 Cyclobutene

0.13

0.29

0.23

0.25

0.25

0.25

0.02

6

LiC4H9 t-Butyl lithium

6.33

-1.00

-0.64

-0.68

-0.68

-0.68

-

4

B2C4H6 C4B2H6

2.26

-1.58

-1.61

-1.60

-1.60

-1.60

-

7

C5H6 Cyclopentadiene

0.42

0.38

0.28

0.30

0.30

0.30

0.07

6

C5H8 Cyclopentene

0.20

0.26

0.19

0.22

0.22

0.22

-0.04

6

BeC5H6 Cyclopentadienylberyllium hydride

2.08

-1.39

-1.63

-1.63

-1.63

-1.62

-

8

C6H6 Fulvene

0.42

0.15

-0.15

-0.15

-0.15

-0.15

0.08

9

LiC6H5 Phenyl lithium

6.29

0.20

0.68

0.68

0.68

0.68

-

4

C7H8 Toluene

0.36

0.28

0.28

0.32

0.32

0.32

-0.06

6

NH3 Ammonia

1.47

0.71

0.67

0.78

0.78

0.78

0.09

6

LiNH2 LiNH2

4.86

0.20

-0.21

-0.22

-0.22

-0.22

-

4

CNH Hydrogen cyanide

2.98

-0.21

-0.33

-0.33

-0.33

-0.33

-0.40

6

CNH5 Methylamine

1.31

0.70

0.66

0.72

0.72

0.72

0.17

6

LiCN Lithium isocyanide

9.28

-1.66

-1.43

-1.43

-1.43

-1.43

-

4

C2NH3 Acetonitrile

3.92

0.01

-0.14

-0.09

-0.09

-0.09

-0.72

6

C2NH3 Methyl isocyanide

3.85

-1.03

-0.53

-0.51

-0.51

-0.51

-1.05

6

C2NH5 Ethyleneimine (Azirane)

1.90

0.33

0.24

0.26

0.26

0.26

0.01

6

C2NH7 Dimethylamine

1.03

0.84

0.76

0.81

0.81

0.81

0.36

6

C2NH7 Ethylamine

1.22

0.82

0.74

0.83

0.83

0.83

0.34

6

C3NH CH.C.CN

3.72

0.01

-0.20

-0.20

-0.20

-0.20

-0.32

6

C3NH3 Acrylonitrile

3.87

-0.07

-0.24

-0.24

-0.24

-0.24

-0.57

6

C3NH9 Trimethylamine

0.61

1.14

1.03

1.08

1.08

1.07

0.71

6

BC3NH12 Trimethyamine-Borane adduct

4.84

0.48

1.01

1.02

1.02

1.02

-

10

C4NH5 Pyrrole

1.74

0.52

0.43

0.43

0.43

0.43

0.26

11

C5NH5 Pyridine

2.22

0.16

0.13

0.13

0.13

0.13

-0.07

12

C6NH7 Aniline

1.53

0.28

0.23

0.23

0.23

0.23

0.10

6

CN2H2 Diazomethane

1.50

0.11

0.11

0.13

0.13

0.13

-0.01

6

CN2H2 N=N-CH2-

1.59

0.44

0.39

0.39

0.39

0.39

0.22

6

CN2H6 Methylhydrazine

1.66

-0.88

-0.91

-0.89

-0.89

-0.89

-1.10

13

CN3H3 Methyl Azide

2.17

1.02

1.03

1.03

1.03

1.03

0.19

6

H2O Water

1.85

0.28

0.19

0.22

0.22

0.22

0.02

6

LiHO Lithium hydroxide

4.53

0.12

0.30

0.30

0.30

0.30

-

4

CO Carbon monoxide

0.11

0.64

0.06

0.06

0.06

0.06

-0.03

6

CH2O Formaldehyde

2.33

0.34

0.50

0.49

0.49

0.49

-0.12

6

CH4O Methanol

1.70

0.24

0.34

0.34

0.34

0.34

-0.09

6

BCH3O BH3CO

1.80

0.01

0.56

0.54

0.54

0.54

-

14

C2H2O Ketene

1.42

-0.61

-0.57

-0.54

-0.54

-0.54

-0.35

6

C2H4O Acetaldehyde

2.69

0.39

0.49

0.52

0.52

0.52

-0.09

6

C2H4O Ethylene oxide

1.89

-0.02

0.40

0.40

0.40

0.40

-0.06

6

C2H6O Dimethyl ether

1.30

0.32

0.51

0.53

0.53

0.53

0.12

6

C2H6O Ethanol

1.69

0.12

0.23

0.22

0.22

0.22

-0.17

6

C3H2O Propynal

2.47

0.48

0.67

0.67

0.67

0.67

0.25

6

C3H4O Acrolein

3.12

-0.42

-0.24

-0.25

-0.25

-0.25

-0.72

6

C3H6O Acetone

2.88

0.48

0.58

0.64

0.64

0.64

0.01

6

C4H4O Furan

0.66

-0.53

-0.28

-0.28

-0.28

-0.28

-0.22

6

C4H10O Diethyl ether

1.15

0.14

0.34

0.31

0.31

0.31

0.03

6

C6H6O Phenol

1.45

-0.14

-0.09

-0.09

-0.09

-0.09

-0.23

6

C7H8O Anisole

1.38

0.07

0.24

0.24

0.24

0.24

-0.15

6

C3NH7O Dimethylformamide

3.82

0.58

0.68

0.69

0.69

0.69

-0.28

6

N2O Nitrous oxide

0.17

0.35

0.28

0.28

0.28

0.28

0.11

6

CH2O2 Formic acid

1.41

-0.02

0.03

0.03

0.03

0.03

-0.02

6

C2H4O2 Acetic acid

1.74

0.25

0.30

0.33

0.33

0.34

0.05

6

C2H4O2 Methyl formate

1.77

-0.11

-0.03

-0.07

-0.07

-0.06

-0.32

6

C3H6O2 Methyl acetate

1.72

0.25

0.24

0.25

0.25

0.25

0.03

6

C3H6O2 Propionic acid

1.75

0.09

0.20

0.22

0.22

0.22

-0.03

6

NHO2 Nitrous acid, cis

1.42

0.24

0.27

0.27

0.27

0.27

0.16

15

NHO2 Nitrous acid, trans

1.86

-0.32

-0.05

-0.05

-0.05

-0.05

0.15

15

O3 Ozone

0.53

1.87

1.08

1.08

1.08

1.08

0.59

6

NHO3 Nitric acid

2.17

-0.27

-0.29

-0.29

-0.29

-0.29

0.20

6

HF Hydrogen fluoride

1.83

-0.38

-0.39

-0.39

-0.39

-0.39

-0.03

16

LiF Lithium fluoride

6.28

-0.11

-1.00

-1.00

-1.00

-1.00

-

17

BF BF

0.50

2.00

-0.12

-0.12

-0.12

-0.12

-

1

BH2F BH2F

0.80

0.69

0.54

0.53

0.53

0.53

-

18

CH3F Fluoromethane

1.86

-0.06

-0.22

-0.21

-0.21

-0.21

-0.17

19

C2HF Fluoroacetylene

0.70

-0.03

-0.18

-0.18

-0.18

-0.18

0.41

20

C2H3F Fluoroethylene

1.43

0.06

-0.04

-0.04

-0.04

-0.04

0.05

21

C2H5F Fluoroethane

1.96

-0.04

-0.15

-0.14

-0.14

-0.14

-0.20

21

C6H5F Fluorobenzene

1.66

0.03

-0.03

-0.03

-0.03

-0.03

0.03

21

CNF Cyanogen fluoride

2.17

-0.28

-0.25

-0.25

-0.25

-0.25

-0.83

20

HOF Hypofluorous acid

2.23

-0.75

-0.61

-0.61

-0.61

-0.61

-0.58

22

CHOF HCOF

2.02

0.57

0.58

0.58

0.58

0.58

0.52

21

NOF Nitrosyl fluoride

1.81

-0.64

-0.67

-0.67

-0.67

-0.67

-1.32

21

NO2F Fluorine nitrite

0.47

-0.24

0.02

0.02

0.02

0.02

-0.10

1

BHF2 BHF2

0.90

0.73

0.92

0.92

0.92

0.92

-

18

CH2F2 Difluoromethane

1.96

0.23

0.05

0.05

0.05

0.05

0.18

21

BCH3F2 Methyldifluoroborane

1.60

0.37

0.61

0.64

0.64

0.64

-

1

C2H4F2 1,1-Difluoroethane

2.30

0.23

0.11

0.13

0.13

0.13

0.06

21

N2F2 cis-Difluorodiazene

0.16

0.77

0.90

0.90

0.90

0.90

0.25

1

OF2 Difluorine oxide

0.30

-0.16

0.31

0.31

0.31

0.31

-0.11

21

COF2 Carbonyl fluoride

0.95

-0.20

-0.08

-0.08

-0.08

-0.08

0.04

1

BCH3OF2 Methoxydifluoroborane

2.62

-0.03

0.28

0.27

0.27

0.28

-

1

CHF3 Trifluoromethane

1.65

0.52

0.31

0.31

0.31

0.31

0.64

19

C2HF3 Trifluoroethylene

1.30

0.05

-0.10

-0.09

-0.09

-0.09

0.31

23

C2H3F3 1,1,1-Trifluoroethane

2.32

0.55

0.45

0.47

0.47

0.48

0.42

21

NF3 Nitrogen trifluoride

0.24

0.21

0.44

0.44

0.44

0.44

-0.09

21

C2NF3 Trifluoroacetonitrile

1.26

-0.69

-0.66

-0.67

-0.67

-0.67

-1.11

24

C2HO2F3 Trifluoroacetic acid

2.28

-0.13

-0.33

-0.33

-0.33

-0.33

-0.08

21

NaH Sodium hydride

7.00

-3.26

-1.57

-1.57

-1.57

-1.57

-

6

NaLi Sodium lithium

0.50

-0.50

-0.50

-0.50

-0.50

-0.50

-

21

NaF Sodium fluoride

8.12

-0.35

0.37

0.37

0.37

0.37

-

17

AlF Aluminum fluoride

1.53

0.17

0.41

0.41

0.41

0.41

-

25

SiC2H6 Vinylsilane

0.66

-0.13

0.00

0.03

0.03

0.03

-

6

SiC2H8 Dimethylsilane

0.75

-0.04

-0.13

-0.04

-0.04

-0.04

-

6

SiC2H8 Ethylsilane

0.81

-0.11

-0.23

-0.17

-0.17

-0.16

-

1

SiC3H10 Trimethylsilane

0.53

0.10

-0.07

-0.03

-0.03

-0.03

-

6

SiH2F2 Difluorosilane

1.54

0.71

-0.13

-0.15

-0.15

-0.15

-

6

SiHF3 Trifluorosilane

1.27

0.61

-0.36

-0.37

-0.37

-0.37

-

6

Si2C6NH19 Hexamethyldisilazane

0.37

0.18

0.14

0.07

0.07

0.08

-

6

PH3 Phosphine

0.58

1.79

1.49

1.49

1.49

1.49

0.88

6

CPH Methinophosphide

0.39

0.87

0.10

0.10

0.10

0.10

0.83

26

CPH5 Methylphosphine

1.10

1.71

0.74

0.75

0.75

0.75

0.26

21

C2PH7 Dimethylphosphine

1.23

1.83

0.45

0.49

0.49

0.49

0.03

21

C3PH9 Trimethylphosphine

1.19

1.76

0.21

0.28

0.28

0.28

-0.14

21

PN Phosphorus nitride

1.88

0.52

0.79

0.79

0.79

0.79

-0.76

26

CPH2F CH2=P-F

1.35

1.38

0.06

0.06

0.06

0.06

0.27

27

PF3 Phosphorus trifluoride

1.03

0.80

0.74

0.74

0.74

0.74

1.72

6

POF3 Phosphorus oxyfluoride

1.76

-1.59

-0.13

-0.13

-0.13

-0.13

0.08

6

P2H4 P2H4

0.92

-0.91

-0.87

-0.89

-0.89

-0.89

-0.82

28

H2S Hydrogen sulfide (H2S)

0.97

0.82

0.48

0.46

0.46

0.46

0.45

1

CS Carbon sulfide

0.68

-0.49

0.44

0.44

0.44

0.44

0.05

1

CH2S Thioformaldehyde

1.65

-0.18

-0.23

-0.24

-0.24

-0.24

0.18

21

CH4S Thiomethanol

1.52

0.41

0.25

0.26

0.26

0.26

0.12

1

C2H6S Dimethyl thioether

1.50

0.34

0.30

0.32

0.32

0.32

0.12

21

C2H6S Thioethanol

1.52

0.44

0.29

0.29

0.29

0.29

0.21

1

C4H4S Thiophene

0.53

-0.17

-0.04

-0.04

-0.04

-0.03

-0.38

1

C2NH3S Methyl isothiocyanate

4.03

0.70

0.50

0.45

0.45

0.45

0.60

21

CSO Carbon oxysulfide

0.71

-0.64

-0.21

-0.21

-0.21

-0.21

-0.35

21

C2H6SO Dimethyl sulfoxide

3.96

0.65

0.72

0.75

0.75

0.75

0.21

1

SO2 Sulfur dioxide

1.58

0.94

0.31

0.31

0.31

0.31

2.93

1

SF2 Sulfur difluoride

1.05

0.75

0.49

0.49

0.49

0.49

0.93

26

SiCH6S CH3-S-SiH3

1.38

2.79

1.92

1.95

1.95

1.95

-

29

C2H6S2 2,3-Dithiabutane

1.98

0.33

0.22

0.25

0.25

0.25

0.30

1

HCl Hydrogen chloride

1.12

0.63

0.40

0.40

0.40

0.40

0.38

30

LiCl Lithium chloride

7.09

1.35

0.96

0.96

0.96

0.96

-

17

BH2Cl BH2Cl

0.70

0.78

0.52

0.49

0.49

0.49

-

18

CH3Cl Methyl chloride

1.89

0.20

0.05

0.03

0.03

0.03

0.45

26

C2HCl Chloroacetylene

0.44

0.16

-0.23

-0.23

-0.23

-0.23

-0.17

31

BC2H6Cl Dimethylchloroborane

0.86

1.01

1.19

1.22

1.22

1.22

-

1

CNCl Cyanogen chloride

2.80

-0.43

-0.24

-0.24

-0.24

-0.24

-0.38

26

ClO Chlorine oxide

1.24

1.17

1.72

1.72

-0.93

1.72

1.25

1

NClO Nitrosyl chloride

1.86

0.05

-0.54

-0.54

-0.39

-0.54

-0.45

26

ClF Chlorine fluoride

0.88

-0.70

-0.78

-0.78

-0.78

-0.78

0.32

32

NaCl Sodium chloride

8.97

0.49

-2.33

-2.33

-2.33

-2.33

-

17

BHCl2 BHCl2

0.50

0.64

0.63

0.62

0.62

0.62

-

18

BCH3Cl2 Methyldichloroborane

1.45

0.32

0.40

0.42

0.42

0.42

-

1

BCH3Cl2O Methoxydichloroborane

2.35

0.28

0.37

0.33

0.35

0.33

-

1

SiH2Cl2 Dichlorosilane

1.18

0.85

0.00

-0.02

-0.02

-0.03

-

6

SCl2 Sulfur dichloride

0.36

0.86

0.37

0.37

0.37

0.37

1.48

1

SiHCl3 Trichlorosilane

0.86

0.44

-0.24

-0.25

-0.25

-0.25

-

6

KF Potassium fluoride

8.56

0.18

-0.82

-0.82

-0.82

-0.82

-

17

KCl Potassium chloride

10.24

0.47

0.28

0.28

0.28

0.28

-

17

CaF Calcium monofluoride

3.07

1.51

0.86

0.86

0.86

0.86

-

33

CaCl Calcium monochloride

4.27

2.52

0.89

0.89

0.89

0.89

-

33

ZnC2H6 Dimethyl zinc

0.40

-0.40

-0.40

-0.40

-0.40

-0.40

-

1

ZnC4H10 Diethyl zinc

0.00

0.06

0.06

0.05

0.05

0.05

-

1

ZnC6H14 Di-n-propyl zinc

0.10

-0.01

-0.03

-0.03

-0.03

-0.03

-

1

ZnC8H18 Di-n-butyl zinc

0.00

0.49

0.40

0.35

0.35

0.36

-

1

GaF Gallium fluoride

2.50

0.40

0.20

0.20

0.20

0.20

-

34

GeCH6 Methylgermane

0.64

-0.29

-0.54

-0.57

-0.57

-0.57

-

1

GeC2H4 Germylacetylene

0.14

0.75

0.77

0.77

0.77

0.77

-

1

GeC2H8 Dimethylgermane

0.62

-0.27

-0.43

-0.49

-0.49

-0.49

-

1

GeC3H10 Trimethylgermane

0.67

-0.40

-0.49

-0.55

-0.55

-0.55

-

1

GeCNH3 Cyanogermane

3.99

0.25

-0.07

-0.07

-0.07

-0.07

-

1

GeN3H3 Germylazide

2.58

2.37

1.87

1.86

1.86

1.86

-

35

GeO Germanium oxide

3.28

0.83

-0.18

-0.18

-0.18

-0.18

-

1

GeC4H12O Methoxytrimethylgermane

1.73

0.28

0.26

0.29

0.29

0.29

-

1

GeC4H12O2 Dimethoxydimethylgermane

1.73

-0.77

-1.05

-1.02

-1.02

-1.04

-

1

GeC4H12O3 Trimethoxymethylgermane

1.91

-0.52

-0.27

0.11

0.11

0.12

-

1

GeH3F Fluorogermane

2.30

1.41

1.06

1.06

1.06

1.06

-

36

GeF2 Germanium difluoride

2.61

0.26

0.62

0.62

0.62

0.62

-

1

GeCH3F3 Methyltrifluorogermane

3.80

-0.74

0.48

0.55

0.55

0.55

-

1

GeS Germanium sulfide

2.00

2.11

0.63

0.63

0.63

0.63

-

34

GeH3Cl Chlorogermane

2.10

1.16

0.83

0.82

0.82

0.82

-

34

GeC3H9Cl Trimethylchlorogermane

2.78

0.45

0.81

0.87

0.87

0.88

-

1

GeC2H6Cl2 Dimethylgermanium dichloride

3.14

0.73

0.76

0.84

0.84

0.83

-

1

GeCH3Cl3 Trichloromethylgermane

2.70

0.93

0.60

0.63

0.63

0.62

-

1

AsH3 Arsine

0.20

0.94

0.54

0.54

0.54

0.54

-

6

C3AsH9 Trimethylarsine

1.10

0.04

-0.43

-0.33

-0.33

-0.33

-

1

C2AsH6Cl Dimethylarsenic chloride

3.06

0.32

0.41

0.41

0.41

0.42

-

1

CAsH3Cl2 Methylarsenic dichloride

2.80

0.58

0.56

0.57

0.57

0.57

-

1

AsCl3 Arsenic trichloride

2.10

-0.14

0.00

-0.01

-0.01

-0.03

-

1

HSe Selenyl radical

0.48

0.60

0.53

0.53

0.53

0.53

-

1

H2Se Hydrogen selenide

0.24

1.26

1.08

1.08

1.08

1.08

-

1

C2H6Se Dimethylselenium

1.41

-0.54

-0.13

-0.09

-0.09

-0.09

-

1

C4H4Se Selenophene

0.37

-0.24

0.00

0.01

0.01

0.01

-

1

C4H8Se Tetrahydroselenophene

1.93

-0.50

-0.06

-0.05

-0.05

-0.06

-

1

SeO2 Selenium dioxide

2.70

2.80

1.78

1.78

1.78

1.78

-

34

SeF Selenium fluoride

1.52

1.15

-0.16

-0.16

-0.16

-0.16

-

1

CSeS Thiocarbonyl selenide

0.03

0.52

1.27

1.27

1.27

1.27

-

1

GeSe Germanium selenide

1.65

-0.55

-0.26

-0.26

-0.26

-0.26

-

1

HBr Hydrogen bromide

0.83

0.81

0.33

0.33

0.33

0.33

0.11

6

LiBr Lithium bromide

7.23

1.55

0.73

0.73

0.73

0.73

-

17

CH3Br Bromomethane

1.82

-0.03

-0.23

-0.24

-0.24

-0.24

0.06

6

C2HBr Bromoacetylene

0.00

0.47

0.12

0.12

0.12

0.12

0.24

31

C2H3Br Bromoethylene

1.42

0.27

0.10

0.09

0.09

0.09

0.25

32

C2H5Br Bromoethane

2.03

0.18

0.07

0.05

0.05

0.05

0.26

6

C3H7Br 1-Bromopropane

2.18

0.11

-0.05

-0.04

-0.04

-0.04

0.14

6

C6H5Br Bromobenzene

1.70

0.24

0.08

0.08

0.08

0.08

-0.09

6

BrO Bromine oxide

1.61

-0.34

0.33

0.33

-0.41

0.33

0.21

37

C2H3BrO Acetyl bromide

2.43

1.04

0.90

0.94

0.95

0.94

0.74

32

BrF Bromine fluoride

1.42

-0.28

-0.62

-0.62

-0.62

-0.62

0.67

32

CBrF3 Bromotrifluoromethane

0.65

0.17

0.35

0.35

0.35

0.35

0.08

38

NaBr Sodium bromide

9.09

-0.05

-1.42

-1.42

-1.42

-1.42

-

17

BrCl Bromine chloride

0.52

0.28

0.08

0.08

0.08

0.08

0.79

39

KBr Potassium bromide

10.60

-0.29

0.28

0.28

0.28

0.28

-

17

CaBr Calcium monobromide

4.36

2.13

0.15

0.15

0.15

0.15

-

33

GeH3Br Bromogermane

1.70

1.68

0.82

0.81

0.81

0.81

-

34

GeC3H9Br Trimethylbromogermane

2.84

0.61

0.46

0.51

0.51

0.52

-

1

CH2Br2 Dibromomethane

1.43

0.23

-0.02

-0.02

-0.02

-0.02

0.19

32

CBr2F2 Difluorodibromomethane

0.66

0.01

-0.03

-0.03

-0.03

-0.03

-0.43

32

SiH2Br2 Dibromosilane

1.43

0.01

-0.26

-0.28

-0.28

-0.29

-

32

CHBr3 Bromoform

0.99

0.22

0.00

0.00

0.00

0.01

0.04

32

GeC2H3Br3 Tribromovinylgermane

2.47

1.23

0.29

0.28

0.28

0.28

-

1

AsBr3 Arsenic tribromide

1.66

-0.55

-0.34

-0.34

-0.34

-0.36

-

1

RbF Rubidium fluoride

8.51

0.25

0.67

0.67

0.67

0.67

-

17

RbCl Rubidium chloride

10.48

1.51

1.31

1.31

1.31

1.31

-

17

RbBr Rubidium bromide

10.86

2.54

0.94

0.94

0.94

0.94

-

17

SrO Strontium oxide

8.90

2.38

0.85

0.85

0.85

0.85

-

1

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

1.33

2.80

0.68

1.45

1.49

2.13

-

18

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

5.00

0.87

-1.81

-1.96

-2.12

-1.91

-

18

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

5.40

-2.00

-3.07

-3.91

-3.97

-3.79

-

18

CdCH3F Methyl cadmium fluoride

3.20

1.53

0.33

0.42

0.42

0.42

-

18

CdCH3Cl Methyl cadmium chloride

3.40

0.33

-0.53

-0.44

-0.44

-0.44

-

18

InF Indium fluoride

3.40

3.60

-0.10

-0.10

-0.10

-0.10

-

34

InCH3SF2 InF2(CH3S)

4.00

-0.86

-0.93

-0.89

-0.89

-0.90

-

18

InCl Indium chloride

3.80

4.38

0.54

0.54

0.54

0.54

-

34

SnC2H8 Dimethylstannane

0.78

-0.07

0.18

0.12

0.12

0.12

-

40

SnC3H10 Trimethyltin hydride

0.67

-0.07

-0.11

-0.06

-0.07

-0.06

-

40

SnC9H14 Phenyltrimethylstannane

0.51

0.49

-0.01

0.07

0.07

0.06

-

41

SnO Tin oxide

4.30

-1.33

-1.32

-1.32

-1.32

-1.32

-

34

SnC2H6F2 Dimethyltin difluoride

4.50

-0.47

0.03

0.08

0.08

0.07

-

18

SnS Tin sulfide

3.20

1.76

0.48

0.48

0.48

0.48

-

34

SnC3H9Cl Trimethyltin chloride

3.50

0.57

0.53

0.60

0.60

0.59

-

42

SnC2H6Cl2 Dimethyltin dichloride

4.41

0.01

0.00

0.09

0.09

0.07

-

40

SnC3H9Br Trimethyltin bromide

3.45

-0.11

-0.04

0.07

0.07

0.06

-

42

SnC2H6Br2 Dimethyltin dibromide

3.60

0.07

-0.09

-0.01

-0.01

-0.03

-

18

SbH3 Stibine

0.10

0.47

0.92

0.91

0.91

0.91

-

6

C3SbH9 Trimethyl stibine

1.00

-0.63

-0.56

-0.39

-0.39

-0.39

-

18

C2SbH6F Dimethyl antimony fluoride

2.90

1.15

0.90

0.96

0.96

0.97

-

18

C2SbH6Cl Dimethyl antimony chloride

3.20

0.62

0.33

0.41

0.41

0.41

-

18

C4SbH10Cl Diethyl antimony chloride

3.40

0.30

0.01

0.04

0.04

0.05

-

18

SnTe Tin telluride

2.20

3.40

-0.17

-0.17

-0.17

-0.17

-

34

HI Hydrogen iodide

0.44

1.80

0.64

0.64

0.64

0.64

0.96

6

LiI Lithium iodide

7.43

1.27

1.88

1.88

1.88

1.88

-

17

CH3I Methyl iodide

1.65

0.38

-0.42

-0.43

-0.43

-0.43

0.17

6

C2H5I Iodoethane

1.91

0.54

-0.03

-0.04

-0.04

-0.04

0.24

6

C3H7I 1-Iodopropane

2.04

0.53

-0.16

-0.16

-0.16

-0.16

0.15

6

C6H5I Iodobenzene

1.70

0.56

-0.07

-0.08

-0.08

-0.08

-0.02

6

CIF3 Trifluoroiodomethane

1.00

0.43

0.49

0.49

0.49

0.49

0.81

43

NaI Sodium iodide

9.21

0.88

1.18

1.18

1.18

1.18

-

17

KI Potassium iodide

10.82

0.50

0.39

0.39

0.39

0.39

-

17

CaI Calcium monoiodide

4.60

0.98

-0.06

-0.06

-0.06

-0.06

-

33

GeH3I Iodogermane

1.81

2.36

0.34

0.33

0.33

0.33

-

1

IBr Iodine bromide

0.74

0.02

-0.02

-0.02

-0.02

-0.02

0.86

39

RbI Rubidium iodide

11.48

-0.84

2.73

2.73

2.73

2.73

-

17

SrI Strontium iodide

3.50

7.76

0.89

0.89

0.89

0.89

-

44

SnC3H9I Trimethyltin iodide

3.37

2.30

0.19

0.26

0.26

0.25

-

42

CH2I2 Diiodomethane

1.62

0.08

-0.66

-0.65

-0.65

-0.65

0.00

6

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

5.40

3.84

-2.67

-2.16

-2.18

-2.26

-

18

SnC2H6I2 Dimethyltin diiodide

3.35

2.50

0.14

0.24

0.24

0.24

-

18

CsHO Cesium hydroxide

7.10

0.93

1.26

1.26

1.26

1.26

-

45

CsF Cesium fluoride

7.85

1.74

2.82

2.82

2.82

2.82

-

17

CsH6O3F Cs(+)(H2O)3.F

4.90

-0.50

0.29

-0.36

-0.36

-0.41

-

18

CsCl Cesium chloride

10.36

1.71

1.56

1.56

1.56

1.56

-

17

CsH6ClO3 Cs(+)(H2O)3.Cl

5.80

1.22

0.41

-0.34

-0.62

-0.37

-

18

CsBr Cesium bromide

10.82

1.87

0.33

0.33

0.33

0.33

-

17

CsH6BrO3 Cs(+)(H2O)3.Br

5.90

1.44

-1.50

0.38

0.37

0.36

-

18

CsI Cesium iodide

11.69

1.83

-1.86

-1.86

-1.86

-1.86

-

17

CsH6IO3 Cs(+)(H2O)3.I

6.60

2.80

-0.30

-0.41

-0.41

-0.39

-

18

BaO Barium oxide

8.00

5.16

1.00

1.00

1.00

1.00

-

1

BaI Barium monoiodide

5.97

6.97

-2.15

-2.15

-2.15

-2.15

-

46

HgC2NH3 Methylmercuric cyanide

4.69

-0.66

-0.68

-0.65

-0.65

-0.65

-

47

HgCH3Cl Methylmercuric chloride

3.36

-0.18

-0.08

-0.06

-0.06

-0.06

-

1

HgC2H5Cl Ethylmercuric chloride

2.99

0.43

0.73

0.74

0.74

0.73

-

1

HgCl2 Mercury dichloride

1.23

-1.23

-1.23

-1.23

-1.23

-1.23

-

32

HgCH3Br Methylmercuric bromide

3.10

-0.13

-0.65

-0.64

-0.64

-0.64

-

1

HgC2H5Br Ethylmercuric bromide

2.80

0.41

0.04

0.07

0.07

0.06

-

1

HgBr2 Mercury dibromide

0.95

-0.95

-0.95

-0.95

-0.95

-0.95

-

32

HgCH3I Methylmercuric iodide

1.30

2.54

0.63

0.64

0.64

0.63

-

1

HgC2H5I Ethylmercuric iodide

3.04

1.09

-0.69

-0.67

-0.67

-0.69

-

1

TlCl Thallium chloride

4.54

0.87

1.26

1.26

1.26

1.26

-

1

TlBr Thallium bromide

4.49

0.28

0.79

0.79

0.79

0.79

-

1

TlI Thallium iodide

4.61

1.95

0.62

0.62

0.62

0.62

-

1

PbO Lead oxide

4.64

0.46

0.60

0.60

0.60

0.60

-

1

PbS Lead sulfide

3.59

-0.08

-0.57

-0.57

-0.57

-0.57

-

1

PbC4H12S Pb(CH3)3(CH3S)

2.50

0.05

0.64

0.66

0.66

0.68

-

18

PbC3H9Cl Trimethyllead chloride

4.50

0.74

0.32

0.33

0.33

0.33

-

21

PbSe Lead selenide

3.28

-0.22

1.57

1.57

1.57

1.57

-

1

PbTe Lead telluride

2.73

2.10

0.74

0.74

0.74

0.74

-

1

BiH3 Bismuth trihydride

0.40

0.49

0.31

0.31

0.31

0.31

-

18

BiC2H6F Dimethyl bismuth fluoride

4.80

0.60

0.73

0.72

0.72

0.72

-

18

BiF3 Bismuth trifluoride

5.80

-4.98

0.16

0.15

0.15

0.16

-

18

BiC2H6Cl Dimethyl bismuth chloride

4.70

-0.12

-0.33

-0.33

-0.33

-0.33

-

18

BiC4H10Cl Diethyl bismuth chloride

5.20

-0.32

-0.85

-0.83

-0.83

-0.82

-

18

BiCl3 Bismuth trichloride

4.60

0.22

-0.19

-0.17

-0.17

-0.17

-

18

BiBr3 Bismuth tribromide

3.60

1.19

-0.40

-0.39

-0.39

-0.40

-

18

BiI3 Bismuth triiodide

2.50

2.87

0.48

0.50

0.50

0.54

-

18


1: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).

2: R. Thomson, F. W. Dalby, Can J. Phys., 47, 1155 (1969).

3: J. R. Weaver, C. W. Hertsch, R. W. Parry, J. Chem. Phys, 30, 1075 (1959).

4: E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).

5: R. A. Beaudet, R. L. Poynter, J. Chem. Phys., 53, 1899 (1970).

6: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).

7: J. P. Pasinski, R. A. Beaudet, J. Chem. Phys., 61, 683 (1974).

8: T. Bartke, A. Bjorseth, A. Haaland, K. M. Marstokk, H. Mollendal, J. Organomet. Chem., 85, 271 (1975).

9: P. A. Baron, R. D. Brown, F. R. Burden, P. J. Domaille, J. E. Kent, J. Mol. Spectrosc., 43, 401 (1970).

10: P. Cassoux, R. L. Kuczkowski, P. S. Bryan, R. C. Taylor, Inorg. Chem., 14, 126 (1975).

11: L. Nygaard, J. T. Nielsen, J. Kirchheimer, G. Maltesen, J. Rastrup-Andersen, G. O. Sorensen, J. Mol. Struct., 3, 491 (1969).

12: G. O. Sorensen, L. Mahler, J. Rastrup-Andersen, J. Mol. Struct., 20, 119 (1974).

13: R. P. Lattimer, M. D. Harmony, J. Phys. Chem., 53, 4575 (1970).

14: M. W. P. Strandberg, C. S. Pearsall, M. T. Weiss, J. Chem. Phys., 17, 429 (1949).

15: A. P. Cox, A. H. Brittain, D. J. Finnigan, Trans. Faraday Soc., 67, 2179, (1971).

16: J. S. Muenter, W. Klemperer, J. Chem. Phys., 52, 6033 (1970).

17: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.

18: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.

19: C. S. Wofsy, J. S. Muenter, W. Klemperer, J. Chem. Phys., 55, 2014 (1971).

20: J. K. Tyler, J. Sheridan, Trans. Faraday Soc., 59, 2661 (1963).

21: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.

22: S. L. Rock, E. F. Pearson, E. H. Appleman, C. L. Norris, W. H. Flygare, J. Chem. Phys., 59, 3940 (1973).

23: A. Bhaumik, W. V. F. Brooks, S. C. Dass, J. Mol. Struct., 16, 29 (1973).

24: P. B. Foreman, K. R. Chien, J. R. Williams, S. G. Kukolich, J. Mol. Spectrosc. 52, 251 (1974).

25: F. J. Lovas, E. Tiemann, J. Phys. Chem. Ref. Data 3, 609 (1974).

26: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).

27: O. I. Osman, B. J. Whitaker, N. P. C. Simmons, D. R. M. Walton, J. F. Nixon, H. W. Krojo, J. Mol. Spect., 137, 373 (1989).

28: J. R. Durig, L. A. Carreira, J. M. Odom, J. Am. Chem. Soc., 96, 2688 (1974)

29: J. Nakagawa, Y. Shiko, M. Hayashi, J. Mol. Spect., 122, 1 (1987).

30: G. Hojer, S. Meza, Acta Chem. Scand., 26, 3723 (1972).

31: P. Scharffenberg, Theo. Chim. Acta 49, 115 (1978).

32: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.

33: W. E. Ernst, J. Kandler, J. Ludtke, T. Torring, J. Chem. Phys., 83 2744 (1985).

34: K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).

35: P. Groner, G. M. Attia, A. B. Mohamad, J. F. Sullivan, Y. S. Li, J. R. Durig, J. Chem. Phys., 91, 1434 (1989).

36: L. C. Krishner, J. A. Morrison, W. A. Watson, J. Chem. Phys., 57, 1357 (1972).

37: C. R. Byfleet, A. Carrington, D. K. Russell, Mol. Phys., 10, 271 (1971).

38: A. P. Cox, G. Duxbury, J. A. Hardy, Y. Kawashima J. Chem. Soc. Faraday 2 76, 339 (1980).

39: K. P. R. Nair, Kemiai Kozl 52, 431 (1979).

40: R. Gupta, B. Majee, J. Organomet. Chem., 33, 169 (1971).

41: H. H. Wang, K. M. Hui, J. Organomet. Chem. 6, 504 (1966)

42: E. V. van den Berghe, G. P. van den Kelen, J. Organomet. Chem., 6, 515 (1966).

43: K. H. Hellwege, A. M. Hellwege, Eds. "Molecular Constants from Microwave Spectroscopy," Landolt-Bornstein, New Series II; Springer-Verlag; Berlin, Vol. 4, (1967).

44: W. E. Ernst, J. Kaendler, S. Kindt, T. Toerring, Chem. Phys. Lett., 113, 351 (1985).

45: "Structural Inorganic Chemistry", A. F. Wells, Clarendon Press, Oxford, 1984.

46: W. E. Ernst, J. Kaendler, T. Toerring, Chem. Phys. Lett., 123, 243 (1986).

47: C. A. Rego, P. A. Cox, J. Chem. Phys., 89, 124 (1988).