Table 4.
Bond lengths in Å and angles in degrees for acetone (ACO) and acetaldehyde (AALD) from QM optimizations at the MP2/6-31G(d) level of theory, crystallographic surveys as reported in [73] and Drude calculations. Crystal survey error is shown in parenthesis.
| Atoms | QM | Crystal | MM | MM-QM | MM-Crystal |
|---|---|---|---|---|---|
| ACO | |||||
| C1-O1 | 1.23 | 1.21 (0.04) | 1.22 | −0.01 | 0.01 |
| C1-C2/C1-C3 | 1.51 | 1.47 (0.05) | 1.50 | −0.01 | 0.03 |
| C2/C3-C1-O1 | 121.75 | 121.04 (3.96) | 121.82 | 0.07 | 0.78 |
| C2-C1-C3 | 116.50 | 117.46 (3.67) | 116.35 | −0.15 | −1.11 |
|
| |||||
| AALD | |||||
| C-O | 1.22 | 1.22 (0.05) | 1.22 | 0 | 0 |
| C-CB | 1.50 | 1.48 (0.05) | 1.50 | 0 | 0.02 |
| C-HA | 1.11 | 0.97 (0.06) | 1.10 | −0.01 | 0.13 |
| CB-C-O | 124.30 | 124.93 (3.71) | 124.77 | 0.47 | −0.16 |
| HA-C-O | 120.33 | 117.15 (3.76) | 118.52 | −1.81 | 1.37 |
| HA-C-CB | 115.37 | 117.53 (3.22) | 116.71 | 1.34 | −0.82 |