Errors in Dipole (D)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

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

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

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

C6H6 Fulvene

0.42

0.15

-0.15

0.08

0.24

0.27

0.27

0.27

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

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

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

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

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

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

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

CH2F2 Difluoromethane

1.96

0.23

0.05

0.18

-0.14

0.08

0.25

0.25

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

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

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

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

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

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

SCl2 Sulfur dichloride

0.36

0.86

0.37

1.48

0.22

-0.32

0.13

0.61

HBr Hydrogen bromide

0.83

0.81

0.33

-

0.44

0.55

0.33

0.24

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

BrCl Bromine chloride

0.52

0.28

0.08

-

-0.46

-0.07

-0.09

0.23

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

CHBr3 Bromoform

0.99

0.22

0.00

-

-0.04

-0.08

0.07

-0.08

HI Hydrogen iodide

0.44

1.80

0.64

0.96

0.53

0.83

0.49

0.57

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

IBr Iodine bromide

0.74

0.02

-0.02

-

-0.21

-0.11

0.17

-0.02

CH2I2 Diiodomethane

1.62

0.08

-0.65

0.00

-0.41

-0.50

-0.21

-0.47

LaC3H9 Trimethyl lanthanum

3.94

-3.93

-3.91

-3.89

-3.89

-3.86

-

-

LaF Lanthanum(I) fluoride

2.46

10.66

12.71

11.89

12.18

12.37

-

-

LaOF Lanthanum(III) oxide fluoride

6.73

-6.09

-4.80

-6.71

-6.42

-6.30

-

-

LaF3 Lanthanum(III) trifluoride

1.63

-1.57

-1.23

-1.62

-1.61

-1.53

-

-

LaCl Lanthanum(I) chloride

5.54

14.08

28.06

10.69

11.09

11.35

-

-

LaClO Lanthanum(III) oxide chloride

7.36

-6.98

-4.91

-7.28

-7.08

-6.88

-

-

LaCl3 Lanthanum(III) trichloride

1.30

-1.24

-1.23

-1.23

-1.23

-1.23

-

-

LaBr3 Lanthanum(III) tribromide

0.75

-0.69

-0.68

-

-0.66

-0.67

-

-