Table 7.
Assignments of the experimentally observed vibrational transitions of conformer 3 of serine.a
| 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 | |
| 3518.6 | s | 3530 | 137 | 3532 | 123 | ν1 |
| 3317.6 | s | 3304 | 257 | 3360 | 290 | ν3 |
| 1778.3 | vs | 1762 | 298 | 1765 | 79 | ν8 |
| 1371.4 | vs | 1381 | 479 | 1356 | 191 | ν12 |
| 1202.0 | w | 1194 | 25 | 1201 | 5 | ν17 |
| 1042.4 | s | 1055 | 111 | 1063 | 91 | ν20 |
| 1037.7 | s | 1028 | 50 | 1026 | 30 | ν21 |
| 871.1 | w | 872 (–) | 87 (–) | 828 (859) | 16 (49) | ν23 (ν32+ν29b) |
| 832.2 | s | 833 (871) | 142 (87) | 789 (828) | 86 (16) | ν24 (ν23b) |
| RMS | 10.6 (17.9) | 27.3 (18.6) | ||||
| MAE | 9.3 (15.2) | 22.7 (15.0) | ||||
| |MAX| | 16.3 (39.5) | 43.6 (42.5) | ||||
a
Alternative assignments are given in parenthesis.
b
The observed and the measured intensities show a major deviation, uncertain assignment.