Open Access
Table A.1
Harmonic and anharmonic frequencies of normal vibrational modes for trans and cis isomers of vinyl isocyanate calculated at CCSD/cc-pVTZ level of theory.
| Trans isomer | Cis isomer | |||||
|---|---|---|---|---|---|---|
| Mode | Harmonic frequency (cm−1) | Anharmonic frequency (cm−1) | Symmetry | Harmonic frequency (cm−1) | Anharmonic frequency (cm−1) | Symmetry |
| 1 | 3291.1 | 3149.9 | A′ | 3281.7 | 3140.2 | A′ |
| 2 | 3210.0 | 3079.0 | A′ | 3239.1 | 3109.8 | A′ |
| 3 | 3190.9 | 3051.5 | A′ | 3183.8 | 3045.1 | A′ |
| 4 | 2363.5 | 2301.7 | A′ | 2359.8 | 2304.7 | A′ |
| 5 | 1729.6 | 1635.6 | A′ | 1713.5 | 1663.6 | A′ |
| 6 | 1519.4 | 1490.3 | A′ | 1531.5 | 1500.8 | A′ |
| 7 | 1429.9 | 1408.3 | A′ | 1452.3 | 1419.2 | A′ |
| 8 | 1355.0 | 1328.3 | A′ | 1349.3 | 1324.9 | A′ |
| 9 | 1130.5 | 1109.3 | A′ | 1102.4 | 1085.1 | A′ |
| 10 | 868.0 | 853.5 | A′ | 877.4 | 860.8 | A′ |
| 11 | 661.2 | 656.0 | A′ | 666.7 | 656.6 | A′ |
| 12 | 452.9 | 453.1 | A′ | 495.8 | 494.3 | A′ |
| 13 | 138.7 | 136.5 | A′ | 114.1 | 110.1 | A′ |
| 14 | 995.6 | 972.1 | A″ | 1010.6 | 987.8 | A″ |
| 15 | 932.3 | 915.6 | A″ | 920.9 | 903.8 | A″ |
| 16 | 710.5 | 698.4 | A″ | 703.0 | 690.9 | A″ |
| 17 | 603.4 | 601.1 | A″ | 608.8 | 607.8 | A″ |
| 18 | 80.9 | 78.3 | A’’ | 98.2 | 90.0 | A″ |
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