thiazole+OH C3H3NOS
B_0e17fda38a · SMILES Oc1cncs1 · InChIKey MLPAIIATLGUTEE-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 | 250.7 | 288.4 | +37.8 |
| 2 | 273.9 | 353.0 | +79.0 |
| 3 | 360.6 | 372.1 | +11.5 |
| 4 | 527.3 | 552.1 | +24.8 |
| 5 | 558.1 | 567.2 | +9.0 |
| 6 | 602.9 | 619.6 | +16.8 |
| 7 | 702.0 | 713.3 | +11.3 |
| 8 | 721.1 | 736.0 | +14.9 |
| 9 | 760.5 | 793.5 | +33.1 |
| 10 | 801.4 | 827.9 | +26.5 |
| 11 | 860.1 | 876.1 | +16.0 |
| 12 | 1141.4 | 1159.8 | +18.4 |
| 13 | 1152.2 | 1179.1 | +26.9 |
| 14 | 1273.1 | 1277.8 | +4.7 |
| 15 | 1324.7 | 1341.0 | +16.3 |
| 16 | 1414.2 | 1439.2 | +25.0 |
| 17 | 1514.2 | 1545.3 | +31.1 |
| 18 | 1585.9 | 1613.9 | +28.0 |
| 19 | 3221.4 | 3263.7 | +42.2 |
| 20 | 3247.3 | 3290.4 | +43.0 |
| 21 | 3734.5 | 3774.1 | +39.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-26 10:39:27 → 2026-09-26 10:43:13, 225 s, peak 1.3 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest