azulene+SH C10H8S
B_616944e845 · SMILES Sc1ccc2cccccc1-2 · InChIKey VBPDTVSNDAHRDZ-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 | 95.0 | 112.0 | +17.0 |
| 2 | 150.2 | 186.1 | +35.9 |
| 3 | 175.4 | 186.9 | +11.5 |
| 4 | 184.2 | 249.8 | +65.6 |
| 5 | 234.3 | 296.9 | +62.6 |
| 6 | 327.7 | 328.8 | +1.1 |
| 7 | 383.5 | 378.7 | -4.8 |
| 8 | 395.4 | 395.6 | +0.2 |
| 9 | 435.2 | 437.3 | +2.1 |
| 10 | 450.1 | 447.0 | -3.1 |
| 11 | 551.6 | 546.1 | -5.4 |
| 12 | 582.4 | 599.0 | +16.5 |
| 13 | 611.9 | 629.5 | +17.5 |
| 14 | 693.9 | 657.7 | -36.2 |
| 15 | 736.6 | 707.8 | -28.8 |
| 16 | 759.8 | 740.8 | -19.0 |
| 17 | 766.7 | 772.0 | +5.2 |
| 18 | 794.0 | 809.8 | +15.8 |
| 19 | 880.3 | 882.7 | +2.4 |
| 20 | 884.0 | 896.1 | +12.1 |
| 21 | 918.4 | 927.4 | +9.0 |
| 22 | 939.9 | 947.9 | +8.0 |
| 23 | 956.0 | 965.2 | +9.3 |
| 24 | 974.5 | 983.6 | +9.1 |
| 25 | 986.9 | 986.9 | +0.1 |
| 26 | 1005.3 | 1011.0 | +5.7 |
| 27 | 1017.6 | 1029.8 | +12.2 |
| 28 | 1056.0 | 1044.1 | -11.8 |
| 29 | 1074.9 | 1080.1 | +5.2 |
| 30 | 1193.5 | 1172.8 | -20.8 |
| 31 | 1211.7 | 1204.5 | -7.2 |
| 32 | 1255.7 | 1262.0 | +6.3 |
| 33 | 1318.8 | 1323.0 | +4.2 |
| 34 | 1334.4 | 1331.8 | -2.6 |
| 35 | 1342.7 | 1340.9 | -1.8 |
| 36 | 1427.6 | 1434.2 | +6.7 |
| 37 | 1437.0 | 1454.9 | +17.8 |
| 38 | 1477.8 | 1491.6 | +13.9 |
| 39 | 1505.9 | 1516.4 | +10.5 |
| 40 | 1549.4 | 1562.7 | +13.3 |
| 41 | 1594.8 | 1618.1 | +23.3 |
| 42 | 1649.1 | 1686.6 | +37.5 |
| 43 | 1658.5 | 1693.3 | +34.8 |
| 44 | 2610.5 | 2662.7 | +52.3 |
| 45 | 3152.3 | 3197.4 | +45.1 |
| 46 | 3158.9 | 3203.8 | +44.8 |
| 47 | 3168.3 | 3213.8 | +45.5 |
| 48 | 3181.5 | 3225.8 | +44.3 |
| 49 | 3189.8 | 3233.6 | +43.7 |
| 50 | 3229.2 | 3270.6 | +41.4 |
| 51 | 3246.1 | 3287.5 | +41.4 |
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, 2026-10-06 13:52:41 → 2026-10-06 14:36:12, 2611 s, peak 3.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest