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Vibrational analysis of acetaldehyde (AALD) using the internal coordinate system of Pulay [101]. QM frequencies were obtained at the MP2/6-31G(d) level of theory. Frequencies in cm−1.
| Mode | MM | QM |
|---|---|---|
| tCH3 | 139.2 | 195.3 |
| dCCC | 514.5 | 632.1 |
| sCC | 811.4 | 974.6 |
| rCH3′ | 828.8 | 916.2 |
| rCH3 | 981.3 | 974.8 |
| wCHO | 1039.5 | 955.4 |
| rCHa | 1268.8 | 1372.6 |
| dCH3 | 1386.9 | 1339.2 |
| dCH3a | 1410.2 | 1391.5 |
| dCH3a′ | 1419.1 | 1407.0 |
| sCO | 1722.6 | 1622.0 |
| sCHa | 2817.0 | 2823.1 |
| sCH3 | 2848.5 | 2933.5 |
| sCH3a′ | 2912.0 | 3005.6 |
| sCH3a | 2914.6 | 3048.8 |
