Date: Thu Mar 11 09:02:26 2021
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 |