benzothiophene+SH C8H6S2
B_25cf0dc229 · SMILES Sc1cc2ccccc2s1 · InChIKey DODWVZSLOOEOKB-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)
42 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 | -41.5 | 111.5 | +153.0 |
| 2 | 105.0 | 191.8 | +86.8 |
| 3 | 189.7 | 200.2 | +10.5 |
| 4 | 194.3 | 218.2 | +23.9 |
| 5 | 282.8 | 294.9 | +12.1 |
| 6 | 362.1 | 367.0 | +4.9 |
| 7 | 376.8 | 385.3 | +8.5 |
| 8 | 431.3 | 443.1 | +11.8 |
| 9 | 493.4 | 500.3 | +6.9 |
| 10 | 493.8 | 519.1 | +25.3 |
| 11 | 565.6 | 580.7 | +15.0 |
| 12 | 596.7 | 604.4 | +7.7 |
| 13 | 661.3 | 673.3 | +12.0 |
| 14 | 715.2 | 723.6 | +8.4 |
| 15 | 732.8 | 752.1 | +19.3 |
| 16 | 757.0 | 770.6 | +13.6 |
| 17 | 819.2 | 847.0 | +27.8 |
| 18 | 865.3 | 876.2 | +10.9 |
| 19 | 869.6 | 892.9 | +23.3 |
| 20 | 914.9 | 950.3 | +35.4 |
| 21 | 936.3 | 968.1 | +31.8 |
| 22 | 978.5 | 1011.8 | +33.3 |
| 23 | 1020.8 | 1046.9 | +26.2 |
| 24 | 1053.2 | 1065.5 | +12.3 |
| 25 | 1079.7 | 1096.0 | +16.3 |
| 26 | 1160.6 | 1169.8 | +9.2 |
| 27 | 1192.2 | 1187.7 | -4.5 |
| 28 | 1225.0 | 1233.1 | +8.1 |
| 29 | 1283.7 | 1294.3 | +10.6 |
| 30 | 1342.7 | 1331.2 | -11.5 |
| 31 | 1377.6 | 1374.2 | -3.4 |
| 32 | 1475.2 | 1491.3 | +16.1 |
| 33 | 1504.9 | 1522.8 | +17.9 |
| 34 | 1561.1 | 1592.7 | +31.6 |
| 35 | 1619.4 | 1654.3 | +34.8 |
| 36 | 1649.8 | 1691.1 | +41.3 |
| 37 | 2691.8 | 2735.8 | +44.0 |
| 38 | 3184.6 | 3227.8 | +43.3 |
| 39 | 3193.3 | 3236.5 | +43.2 |
| 40 | 3202.8 | 3245.9 | +43.1 |
| 41 | 3213.1 | 3255.9 | +42.8 |
| 42 | 3217.1 | 3260.4 | +43.3 |
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, 2026-10-05 17:29:36 → 2026-10-05 17:59:03, 1767 s, peak 2.6 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest