Table 4.
The A-A’ atomic energies (kJ/mol) of the atoms in the NH2 group of various compounds calculated using the (15,15) grid. If the hydrogens in a given compound are global-symmetry-related then their values are averaged. The total average value and SD (in brackets) for all the amine groups are given in the bottom row. Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). The sum in the utmost right column is a sum of the absolute differences with respect to the reference compound CH3NH2
| Molecule | N | H1 | H2 | sum | N | H1 | H2 | sum |
|---|---|---|---|---|---|---|---|---|
| NH3 | 104.5 | 24.6 | 24.6 | 153.8 | −18.7 | −3.2 | −3.2 | 25.1 |
| CH3NH2 (reference molecule) | 123.2 | 27.8 | 27.8 | 178.9 | 0.0 | 0.0 | 0.0 | 0.0 |
| C2H5NH2 | 126.0 | 28.8 | 28.2 | 183.0 | 2.8 | 0.9 | 0.4 | 4.1 |
| C3H7NH2 | 127.3 | 29.1 | 28.5 | 184.9 | 4.1 | 1.3 | 0.7 | 6.0 |
| iso-C3H7NH2 | 128.3 | 29.2 | 29.2 | 186.6 | 5.1 | 1.3 | 1.3 | 7.7 |
| HCONH2 | 145.3 | 27.8 | 27.0 | 200.0 | 22.1 | 0.0 | −0.9 | 23.0 |
| CH3CONH2 | 145.2 | 28.3 | 27.6 | 201.2 | 22.0 | 0.5 | −0.2 | 22.7 |
| HN = C(H)NH2 | 142.3 | 28.2 | 27.3 | 197.8 | 19.1 | 0.3 | −0.5 | 19.9 |
| NH2CH2CH2OH | 128.5 | 28.4 | 28.4 | 185.3 | 5.3 | 0.5 | 0.5 | 6.3 |
| (CH3-NH)C(NH2)NH2+ 1st | 141.7 | 26.6 | 26.0 | 194.4 | 18.5 | −1.2 | −1.8 | 21.6 |
| (CH3-NH)C(NH2)NH2+ 2nd | 141.6 | 26.7 | 26.5 | 194.8 | 18.4 | −1.1 | −1.3 | 20.8 |
| C(NH2)3+ | 140.7 | 26.0 | 26.0 | 192.8 | 17.5 | −1.8 | −1.8 | 21.1 |
| Average (SD) | 132.9 (11.6) | 27.6 (1.3) | 27.3 (1.2) | 187.8 (12.3) | 12.2 (7.9) | 0.1 (1.0) | −0.3 (0.9) | 13.9 (8.2) |