thiazole+OH C3H3NOS
B_12ed44f8f4 · SMILES Oc1nccs1 · InChIKey CZWWCTHQXBMHDA-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
21 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 | 237.5 | 275.9 | +38.4 |
| 2 | 261.4 | 348.5 | +87.1 |
| 3 | 390.4 | 401.8 | +11.4 |
| 4 | 527.6 | 550.0 | +22.4 |
| 5 | 572.5 | 579.4 | +6.9 |
| 6 | 593.0 | 622.1 | +29.1 |
| 7 | 670.9 | 689.9 | +19.1 |
| 8 | 705.7 | 718.1 | +12.4 |
| 9 | 753.8 | 763.3 | +9.5 |
| 10 | 872.9 | 886.9 | +13.9 |
| 11 | 891.6 | 929.9 | +38.3 |
| 12 | 1084.1 | 1097.2 | +13.1 |
| 13 | 1141.6 | 1161.7 | +20.2 |
| 14 | 1270.5 | 1282.9 | +12.4 |
| 15 | 1309.1 | 1336.9 | +27.8 |
| 16 | 1358.7 | 1384.1 | +25.3 |
| 17 | 1541.5 | 1570.9 | +29.3 |
| 18 | 1638.0 | 1663.7 | +25.7 |
| 19 | 3235.2 | 3276.8 | +41.6 |
| 20 | 3285.0 | 3327.4 | +42.4 |
| 21 | 3763.6 | 3800.9 | +37.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 10 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-hel1-16, 2026-09-27 00:33:44 → 2026-09-27 00:37:35, 231 s, peak 1.32 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest