azulene+SH C10H8S
B_dea2fe5abb · SMILES Sc1ccc2cccc-2cc1 · InChIKey XQPSZCFKANAOKW-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 | 86.8 | 101.5 | +14.7 |
| 2 | 141.7 | 175.5 | +33.7 |
| 3 | 168.1 | 251.5 | +83.4 |
| 4 | 244.2 | 254.5 | +10.3 |
| 5 | 246.7 | 269.6 | +22.9 |
| 6 | 310.0 | 311.4 | +1.4 |
| 7 | 342.3 | 347.0 | +4.7 |
| 8 | 370.1 | 377.3 | +7.3 |
| 9 | 429.9 | 443.3 | +13.4 |
| 10 | 533.9 | 465.5 | -68.5 |
| 11 | 575.0 | 582.1 | +7.2 |
| 12 | 590.6 | 607.5 | +16.9 |
| 13 | 641.4 | 657.9 | +16.6 |
| 14 | 692.6 | 663.7 | -28.8 |
| 15 | 730.2 | 699.8 | -30.4 |
| 16 | 758.2 | 731.7 | -26.5 |
| 17 | 768.3 | 780.3 | +12.0 |
| 18 | 790.7 | 813.9 | +23.2 |
| 19 | 833.1 | 844.5 | +11.4 |
| 20 | 838.4 | 855.4 | +17.1 |
| 21 | 859.8 | 881.0 | +21.3 |
| 22 | 920.2 | 915.8 | -4.4 |
| 23 | 931.0 | 927.9 | -3.1 |
| 24 | 951.1 | 959.6 | +8.5 |
| 25 | 987.7 | 977.8 | -9.9 |
| 26 | 994.5 | 1017.4 | +22.9 |
| 27 | 1040.5 | 1023.7 | -16.8 |
| 28 | 1048.8 | 1064.7 | +15.8 |
| 29 | 1091.3 | 1096.2 | +5.0 |
| 30 | 1104.5 | 1097.6 | -6.9 |
| 31 | 1236.0 | 1232.7 | -3.3 |
| 32 | 1277.0 | 1242.0 | -35.0 |
| 33 | 1282.8 | 1285.5 | +2.7 |
| 34 | 1317.2 | 1329.3 | +12.1 |
| 35 | 1346.3 | 1339.3 | -7.0 |
| 36 | 1430.8 | 1435.4 | +4.6 |
| 37 | 1441.5 | 1461.8 | +20.3 |
| 38 | 1464.1 | 1476.7 | +12.5 |
| 39 | 1507.8 | 1525.6 | +17.8 |
| 40 | 1543.0 | 1555.7 | +12.7 |
| 41 | 1596.4 | 1621.5 | +25.1 |
| 42 | 1640.5 | 1663.1 | +22.7 |
| 43 | 1648.1 | 1691.4 | +43.3 |
| 44 | 2702.6 | 2747.5 | +44.9 |
| 45 | 3151.5 | 3197.4 | +45.9 |
| 46 | 3152.7 | 3198.3 | +45.7 |
| 47 | 3174.7 | 3220.2 | +45.5 |
| 48 | 3180.9 | 3226.4 | +45.5 |
| 49 | 3219.2 | 3260.7 | +41.5 |
| 50 | 3234.2 | 3275.9 | +41.7 |
| 51 | 3244.6 | 3286.1 | +41.5 |
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 18:54:18 → 2026-10-07 19:40:29, 2770 s, peak 3.13 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest