Table 15.
Propane’s atoms conformational dependence of their two-electron energies. Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Grid is (15,15). Units: kJ/mol. The description of the atoms refers to the 120° conformation
| Atom/Angle | 120° (eclipsed) | 140° | 160° | 180° | Average | SD |
|---|---|---|---|---|---|---|
| C1 (staggered) | 89.6 | 89.6 | 89.8 | 89.8 | 89.7 | 0.1 |
| C2 (CH2) | 99.1 | 99.0 | 99.0 | 99.5 | 99.1 | 0.2 |
| C3 (rotated) | 90.4 | 90.3 | 90.1 | 89.8 | 90.1 | 0.2 |
| H4 (-C2, eclipse H9) | 32.5 | 32.5 | 32.5 | 32.5 | 32.5 | 0.0 |
| H5 (-C2, eclipse H10) | 32.5 | 32.5 | 32.5 | 32.5 | 32.5 | 0.0 |
| H6 (-C1) | 30.4 | 30.4 | 30.3 | 30.3 | 30.3 | 0.0 |
| H7 (-C1, in plane) | 31.2 | 31.2 | 31.1 | 31.1 | 31.1 | 0.0 |
| H8 (-C1) | 30.4 | 30.4 | 30.3 | 30.3 | 30.3 | 0.0 |
| H9 (-C3, eclipse H4) | 30.7 | 30.9 | 31.1 | 31.1 | 31.0 | 0.1 |
| H10 (-C3, eclipse H5) | 30.7 | 30.6 | 30.4 | 30.3 | 30.5 | 0.1 |
| H11 (-C3, eclipse C1) | 30.1 | 30.1 | 30.2 | 30.3 | 30.2 | 0.1 |