thiophene+OH C4H4OS
B_008b0bc366 · SMILES Oc1cccs1 · InChIKey WZMPOCLULGAHJR-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pendinganalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
24 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 | -126.0 | 221.0 | +346.9 |
| 2 | 254.6 | 271.1 | +16.6 |
| 3 | 365.0 | 375.3 | +10.3 |
| 4 | 497.5 | 521.9 | +24.5 |
| 5 | 543.8 | 559.7 | +16.0 |
| 6 | 553.1 | 566.6 | +13.5 |
| 7 | 669.5 | 684.3 | +14.8 |
| 8 | 688.7 | 702.7 | +14.0 |
| 9 | 730.9 | 739.5 | +8.6 |
| 10 | 803.8 | 822.1 | +18.4 |
| 11 | 846.5 | 860.1 | +13.7 |
| 12 | 898.0 | 922.3 | +24.4 |
| 13 | 1058.8 | 1066.7 | +7.9 |
| 14 | 1115.3 | 1116.2 | +0.9 |
| 15 | 1173.6 | 1192.4 | +18.8 |
| 16 | 1257.7 | 1271.5 | +13.8 |
| 17 | 1308.2 | 1330.7 | +22.5 |
| 18 | 1421.6 | 1441.8 | +20.2 |
| 19 | 1533.7 | 1560.1 | +26.5 |
| 20 | 1638.4 | 1661.8 | +23.4 |
| 21 | 3220.1 | 3262.7 | +42.5 |
| 22 | 3244.9 | 3287.1 | +42.2 |
| 23 | 3277.6 | 3320.3 | +42.7 |
| 24 | 3765.3 | 3803.6 | +38.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 07:22:26 → 2026-09-25 07:27:41, 314 s, peak 1.43 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest