Date: Thu Mar 11 09:02:26 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6 |
PM6-DH2X |
PM6-DH+ |
RM1 |
| CNH | Hydrogen cyanide | 13.60 |
0.20 |
-0.47 |
-0.47 |
-0.47 |
-0.47 |
0.06 |
| CNH5 | Methylamine | 9.60 |
-0.12 |
-0.28 |
-0.18 |
-0.18 |
-0.18 |
-0.26 |
| C2NH3 | Acetonitrile | 12.21 |
0.56 |
0.53 |
0.56 |
0.56 |
0.56 |
0.52 |
| C2NH3 | Methyl isocyanide | 11.32 |
0.28 |
0.14 |
0.17 |
0.17 |
0.17 |
0.55 |
| C2NH5 | Ethyleneimine (Azirane) | 9.90 |
0.27 |
0.06 |
0.07 |
0.07 |
0.07 |
0.17 |
| C2NH7 | Dimethylamine | 8.93 |
0.15 |
-0.01 |
0.03 |
0.03 |
0.03 |
0.24 |
| C2NH7 | Ethylamine | 9.50 |
0.02 |
-0.13 |
-0.04 |
-0.04 |
-0.04 |
-0.02 |
| C3NH | CH.C.CN | 11.75 |
0.20 |
0.24 |
0.24 |
0.24 |
0.24 |
0.04 |
| C3NH3 | Acrylonitrile | 10.91 |
0.37 |
0.32 |
0.34 |
0.34 |
0.34 |
0.00 |
| C3NH5 | Ethyl cyanide | 11.90 |
0.38 |
0.41 |
0.40 |
0.40 |
0.40 |
0.18 |
| C3NH9 | Trimethylamine | 8.54 |
0.28 |
0.08 |
0.12 |
0.12 |
0.11 |
0.60 |
| C4NH5 | Pyrrole | 8.21 |
0.81 |
0.69 |
0.69 |
0.69 |
0.69 |
0.36 |
| C5NH5 | Pyridine | 9.67 |
0.57 |
0.43 |
0.43 |
0.43 |
0.43 |
0.14 |
| C6NH7 | Aniline | 7.70 |
0.62 |
0.52 |
0.52 |
0.52 |
0.52 |
0.37 |
| C7NH5 | Phenyl cyanide | 9.70 |
0.63 |
0.48 |
0.48 |
0.48 |
0.48 |
0.24 |
| CN2H2 | Diazomethane | 9.00 |
0.54 |
0.51 |
0.53 |
0.53 |
0.53 |
0.03 |
| CN2H6 | Methylhydrazine | 9.30 |
-0.55 |
-0.78 |
-0.72 |
-0.72 |
-0.72 |
-0.69 |
| CN3H3 | Methyl Azide | 9.81 |
0.11 |
0.12 |
0.13 |
0.13 |
0.13 |
0.08 |