Table 9.
The A-A’ atomic energy terms of amide groups in various chemical environments (kJ/mol). Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Grid is (15,15). The last six columns give the energetic relative to N-methylacetamide
| Molecule | C | O | N | H | H | sum | C | O | N | H | H | sum |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| HCONH2 | 123.9 | 189.6 | 145.3 | 27.8 | 27.0 | 513.6 | −10.2 | −4.5 | −12.5 | −2.8 | 27.0 | −3.0 |
| CH3CONH2 | 131.6 | 193.3 | 145.2 | 28.3 | 27.6 | 526.1 | −2.4 | −0.8 | −12.6 | −2.3 | 27.6 | 9.5 |
| HCON(H)CH3 | 126.8 | 191.2 | 157.4 | 30.2 | 505.4 | −7.3 | −2.9 | −0.5 | −0.4 | 0.0 | −11.1 | |
| CH3CON(H)CH3 | 134.1 | 194.1 | 157.8 | 30.6 | 516.6 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | |
| Average (SD) | 129.1 (4.0) | 192.0 (1.8) | 151.4 (6.2) | 29.2 (1.2) | 515.4 (7.4) |