Table 16.
The atomic energies for methylamine in various conformations. Grid is (15,15). One dihedral angle is fixed while the other geometric parameters have been optimised. The atom labels refer to the eclipsed conformation. Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Unit: kJ/mol
| Atom/conformation | eclipsed | 20.0 | 40.0 | minimum | average | SD |
|---|---|---|---|---|---|---|
| N1 | 122.3 | 122.0 | 122.5 | 123.2 | 122.5 | 0.4 |
| C2 | 91.0 | 90.7 | 90.7 | 90.6 | 90.8 | 0.1 |
| H3 (-C, eclipse H6) | 30.1 | 29.9 | 29.9 | 30.0 | 30.0 | 0.1 |
| H4 (-C, eclipse H7) | 30.1 | 30.4 | 30.6 | 30.7 | 30.5 | 0.2 |
| H5 (-C) | 30.4 | 30.3 | 30.2 | 30.0 | 30.2 | 0.2 |
| H6 (-N) | 27.7 | 27.6 | 27.7 | 27.8 | 27.7 | 0.1 |
| H7 (-N) | 27.7 | 27.7 | 27.8 | 27.8 | 27.7 | 0.1 |