azulene+SH C10H8S
B_e126d3ff28 · SMILES Sc1cccc2cccc-2c1 · InChIKey MDTKXULMIVQIEE-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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 | -86.9 | 108.3 | +195.2 |
| 2 | 96.3 | 172.8 | +76.5 |
| 3 | 168.6 | 212.3 | +43.7 |
| 4 | 221.2 | 221.5 | +0.3 |
| 5 | 246.4 | 262.9 | +16.4 |
| 6 | 318.0 | 315.6 | -2.4 |
| 7 | 332.0 | 338.8 | +6.9 |
| 8 | 402.3 | 404.1 | +1.9 |
| 9 | 429.4 | 433.0 | +3.7 |
| 10 | 466.4 | 459.6 | -6.8 |
| 11 | 567.6 | 481.4 | -86.2 |
| 12 | 574.2 | 582.6 | +8.4 |
| 13 | 613.4 | 631.0 | +17.6 |
| 14 | 728.9 | 639.1 | -89.8 |
| 15 | 729.8 | 729.1 | -0.8 |
| 16 | 766.1 | 755.7 | -10.5 |
| 17 | 766.5 | 769.1 | +2.6 |
| 18 | 785.1 | 802.4 | +17.3 |
| 19 | 822.5 | 838.2 | +15.7 |
| 20 | 837.5 | 842.3 | +4.7 |
| 21 | 920.1 | 896.1 | -24.0 |
| 22 | 930.8 | 934.1 | +3.3 |
| 23 | 938.1 | 953.8 | +15.7 |
| 24 | 952.9 | 962.4 | +9.5 |
| 25 | 960.2 | 985.2 | +25.0 |
| 26 | 996.5 | 988.1 | -8.4 |
| 27 | 1029.8 | 1028.5 | -1.2 |
| 28 | 1041.0 | 1050.8 | +9.8 |
| 29 | 1090.8 | 1093.3 | +2.5 |
| 30 | 1096.6 | 1099.3 | +2.7 |
| 31 | 1204.7 | 1186.0 | -18.7 |
| 32 | 1257.0 | 1233.3 | -23.6 |
| 33 | 1297.9 | 1303.8 | +5.9 |
| 34 | 1320.4 | 1329.2 | +8.8 |
| 35 | 1351.8 | 1350.0 | -1.8 |
| 36 | 1428.1 | 1426.6 | -1.5 |
| 37 | 1442.9 | 1460.8 | +17.9 |
| 38 | 1479.4 | 1493.8 | +14.4 |
| 39 | 1509.4 | 1523.5 | +14.1 |
| 40 | 1544.9 | 1558.3 | +13.5 |
| 41 | 1577.0 | 1600.1 | +23.1 |
| 42 | 1640.5 | 1685.7 | +45.3 |
| 43 | 1657.6 | 1688.2 | +30.6 |
| 44 | 2704.2 | 2749.4 | +45.2 |
| 45 | 3154.0 | 3199.4 | +45.4 |
| 46 | 3156.7 | 3203.6 | +46.8 |
| 47 | 3160.6 | 3206.1 | +45.6 |
| 48 | 3184.7 | 3228.8 | +44.1 |
| 49 | 3219.0 | 3260.4 | +41.4 |
| 50 | 3236.7 | 3278.4 | +41.7 |
| 51 | 3245.4 | 3286.9 | +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 21:30:54 → 2026-10-07 22:17:36, 2801 s, peak 3.14 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest