Date: Thu Mar 11 09:02:26 2021

Errors in Dipole

Errors in Dipole (D)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CNH Hydrogen cyanide

2.98

-0.21

-0.33

-0.33

-0.33

-0.33

-0.40
CNH5 Methylamine

1.31

0.70

0.66

0.72

0.72

0.72

0.17
C2NH3 Acetonitrile

3.92

0.01

-0.14

-0.09

-0.09

-0.09

-0.72
C2NH3 Methyl isocyanide

3.85

-1.03

-0.53

-0.51

-0.51

-0.51

-1.05
C2NH5 Ethyleneimine (Azirane)

1.90

0.33

0.24

0.26

0.26

0.26

0.01
C2NH7 Dimethylamine

1.03

0.84

0.76

0.81

0.81

0.81

0.36
C2NH7 Ethylamine

1.22

0.82

0.74

0.83

0.83

0.83

0.34
C3NH CH.C.CN

3.72

0.01

-0.20

-0.20

-0.20

-0.20

-0.32
C3NH3 Acrylonitrile

3.87

-0.07

-0.24

-0.24

-0.24

-0.24

-0.57
C3NH9 Trimethylamine

0.61

1.14

1.03

1.08

1.08

1.07

0.71
C4NH5 Pyrrole

1.74

0.52

0.43

0.43

0.43

0.43

0.26
C5NH5 Pyridine

2.22

0.16

0.13

0.13

0.13

0.13

-0.07
C6NH7 Aniline

1.53

0.28

0.23

0.23

0.23

0.23

0.10
CN2H2 Diazomethane

1.50

0.11

0.11

0.13

0.13

0.13

-0.01
CN2H2 N=N-CH2-

1.59

0.44

0.39

0.39

0.39

0.39

0.22
CN2H6 Methylhydrazine

1.66

-0.88

-0.91

-0.89

-0.89

-0.89

-1.10
CN3H3 Methyl Azide

2.17

1.02

1.03

1.03

1.03

1.03

0.19