azulene+SH C10H8S
B_d972298089 · SMILES Sc1ccccc2cccc1-2 · InChIKey JLAPVEYCAJZDIW-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 105.0 | 119.4 | +14.4 |
| 2 | 159.4 | 168.6 | +9.2 |
| 3 | 192.7 | 211.5 | +18.8 |
| 4 | 204.1 | 219.2 | +15.1 |
| 5 | 302.1 | 307.9 | +5.7 |
| 6 | 327.9 | 339.8 | +11.9 |
| 7 | 372.9 | 377.1 | +4.3 |
| 8 | 385.0 | 388.1 | +3.1 |
| 9 | 485.6 | 466.5 | -19.1 |
| 10 | 501.3 | 501.8 | +0.5 |
| 11 | 514.6 | 520.6 | +5.9 |
| 12 | 599.6 | 614.7 | +15.1 |
| 13 | 631.3 | 643.6 | +12.3 |
| 14 | 713.1 | 658.6 | -54.5 |
| 15 | 721.7 | 725.8 | +4.1 |
| 16 | 751.9 | 752.0 | +0.1 |
| 17 | 775.5 | 762.3 | -13.2 |
| 18 | 797.7 | 788.2 | -9.5 |
| 19 | 820.7 | 836.1 | +15.4 |
| 20 | 847.0 | 849.8 | +2.8 |
| 21 | 888.9 | 909.6 | +20.8 |
| 22 | 915.0 | 920.8 | +5.8 |
| 23 | 931.5 | 948.8 | +17.3 |
| 24 | 948.4 | 958.4 | +10.0 |
| 25 | 985.8 | 978.5 | -7.3 |
| 26 | 1002.6 | 1011.4 | +8.8 |
| 27 | 1026.6 | 1033.6 | +7.0 |
| 28 | 1061.0 | 1042.7 | -18.3 |
| 29 | 1106.9 | 1106.1 | -0.8 |
| 30 | 1116.1 | 1122.7 | +6.6 |
| 31 | 1205.4 | 1193.3 | -12.0 |
| 32 | 1268.9 | 1247.7 | -21.2 |
| 33 | 1276.6 | 1282.5 | +5.9 |
| 34 | 1314.0 | 1322.0 | +7.9 |
| 35 | 1347.3 | 1335.0 | -12.3 |
| 36 | 1397.7 | 1414.3 | +16.6 |
| 37 | 1438.7 | 1445.6 | +7.0 |
| 38 | 1496.5 | 1509.7 | +13.2 |
| 39 | 1503.5 | 1516.7 | +13.1 |
| 40 | 1553.0 | 1565.2 | +12.3 |
| 41 | 1583.5 | 1613.6 | +30.1 |
| 42 | 1619.3 | 1653.3 | +34.0 |
| 43 | 1659.7 | 1694.9 | +35.2 |
| 44 | 2705.0 | 2754.3 | +49.3 |
| 45 | 3154.6 | 3199.8 | +45.2 |
| 46 | 3161.0 | 3206.2 | +45.2 |
| 47 | 3178.4 | 3223.4 | +45.0 |
| 48 | 3190.4 | 3233.9 | +43.5 |
| 49 | 3222.0 | 3263.5 | +41.4 |
| 50 | 3240.8 | 3282.7 | +41.9 |
| 51 | 3255.3 | 3299.0 | +43.7 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 19:03:22 → 2026-10-07 19:50:05, 2802 s, peak 3.18 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest