Open Access
Table A.2
List of harmonic and anharmonic frequencies for vibrational modes of 2-hydroxyprop-2-enal calculated by B3LYP/6-311++G(d,p).
| Frequency (cm−1) | |||
|---|---|---|---|
| Mode | Harmonic | Anharmonic | Symmetry |
| 1 | 3680.764 | 3490.279 | A″ |
| 2 | 3257.119 | 3119.542 | A″ |
| 3 | 3163.194 | 3017.537 | A″ |
| 4 | 2974.271 | 2814.370 | A″ |
| 5 | 1745.388 | 1712.650 | A″ |
| 6 | 1707.794 | 1664.629 | A″ |
| 7 | 1446.509 | 1406.382 | A″ |
| 8 | 1397.543 | 1357.208 | A″ |
| 9 | 1366.622 | 1340.344 | A″ |
| 10 | 1255.587 | 1237.762 | A″ |
| 11 | 981.869 | 964.669 | A″ |
| 12 | 895.680 | 875.146 | A″ |
| 13 | 681.221 | 665.809 | A″ |
| 14 | 410.232 | 411.260 | A″ |
| 15 | 282.018 | 277.358 | A″ |
| 16 | 1000.470 | 990.702 | A″ |
| 17 | 891.797 | 881.615 | A″ |
| 18 | 732.165 | 716.236 | A″ |
| 19 | 558.336 | 571.796 | A″ |
| 20 | 524.626 | 471.809 | A″ |
| 21 | 201.300 | 196.519 | A″ |
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