Table 5.
Assignments of the experimentally observed vibrational transitions of conformer 2 of serine.
| Experimental Ar matrix | Computed SQM | Computed GVPT2 | Assignment | |||
|---|---|---|---|---|---|---|
| ν̃ / cm−1 | intensity | ν̃ / cm−1 | I / km mol−1 | ν̃ / cm−1 | I / km mol−1 | |
| 3626.2 | s | 3632 | 44 | 3642 | 39 | ν1 |
| 3418.6 | vw | 3430 | 17 | 3432 | 10 | ν2 |
| 3317.9 | (vw)a | 3280 | 283 | 3350 | 393 | ν3 |
| 1789.2 | vs | 1775 | 320 | 1786 | 174 | ν8 |
| 1400.0 | s | 1395 | 283 | 1387 | 90 | ν11 |
| 1385.6 | w | 1350 | 18 | 1372 | 25 | ν12 |
| 1344.7 | m | 1373 | 150 | 1351 | 102 | ν13b |
| 1139.7 | w | 1154 | 6 | 1158 | 6 | ν18 |
| 1095.4 | m | 1073 | 67 | 1083 | 34 | ν19 |
| 1062.4 | w | 1053 | 17 | 1063 | 13 | ν20 |
| 975.2 | m | 964 | 82 | 967 | 57 | ν21 |
| 914.5 | w | 922 | 92 | 913 | 20 | ν22 |
| 846.4 | w | 874 | 68 | 846 | 61 | ν23 |
| RMS | 20.7 | 13.8 | ||||
| MAE | 17.8 | 10.8 | ||||
| |MAX| | 37.6 | 32.4 | ||||
a
Broad and overlaps with the nearby band of conformer 6. Since the signs of the bands of conformers 2 and 6 are opposite in the difference spectra, this band is almost completely cancelled.
b
The observed and the measured intensities show a major deviation, uncertain assignment.