Table A.2
Frequencies of normal vibrational modes of the two conformers of acrylamide used to calculate their vibrational partition function.
| Syn conformer | Skew conformer | ||||
|---|---|---|---|---|---|
| Mode | Frequency (cm−1) | Symmetry | Frequency (cm−1) | Symmetry | |
| 1 | 3727.6 | A′ | 3749.7 | A | |
| 2 | 3593.3 | A′ | 3584.2 | A | |
| 3 | 3236.1 | A′ | 3219.3 | A | |
| 4 | 3151.1 | A′ | 3178.8 | A | |
| 5 | 3140.0 | A′ | 3137.9 | A | |
| 6 | 1764.3 | A′ | 1758.6 | A | |
| 7 | 1689.6 | A′ | 1684.8 | A | |
| 8 | 1617.3 | A′ | 1617.6 | A | |
| 9 | 1443.8 | A′ | 1455.7 | A | |
| 10 | 1356.3 | A′ | 1359.9 | A | |
| 11 | 1290.0 | A′ | 1311.6 | A | |
| 12 | 1113.2 | A′ | 1116.6 | A | |
| 13 | 1037.9 | A′ | 1043.9 | A | |
| 14 | 811.5 | A′ | 1040.3 | A | |
| 15 | 616.8 | A′ | 986.4 | A | |
| 16 | 466.2 | A′ | 824.1 | A | |
| 17 | 276.9 | A′ | 819.0 | A | |
| 18 | 1018.8 | A′′ | 592.9 | A | |
| 19 | 1008.6 | A′′ | 561.3 | A | |
| 20 | 821.2 | A′′ | 525.1 | A | |
| 21 | 616.9 | A′′ | 432.0 | A | |
| 22 | 469.2 | A′′ | 353.8 | A | |
| 23 | 262.8a | A′′ | 277.6 | A | |
| 24 | 90b | A′′ | 99.9 | A | |
Notes. (a)Taken from the IR measurements from Kydd & Dunham (1980). (b)From relative intensity measurements from Marstokk et al. (2000). The stated uncertainty is 10 cm−1. The rest of the vibrational modes is taken from the theoretical calculations at the B3LYP/cc-pVTZ level of theory performed by Marstokk et al. (2000).
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