thiazole+CHO C4H3NOS
B_0774d4b03f · SMILES O=Cc1cncs1 · InChIKey ZXRLWHGLEJGMNO-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)
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 | 129.8 | 163.1 | +33.4 |
| 2 | 170.0 | 186.8 | +16.8 |
| 3 | 277.7 | 296.8 | +19.1 |
| 4 | 456.5 | 462.3 | +5.8 |
| 5 | 486.0 | 505.2 | +19.3 |
| 6 | 613.0 | 626.9 | +13.9 |
| 7 | 664.3 | 680.5 | +16.2 |
| 8 | 672.5 | 682.0 | +9.5 |
| 9 | 769.9 | 782.2 | +12.4 |
| 10 | 821.2 | 862.4 | +41.1 |
| 11 | 887.9 | 903.3 | +15.4 |
| 12 | 893.1 | 921.1 | +28.0 |
| 13 | 1012.4 | 1039.2 | +26.8 |
| 14 | 1163.2 | 1175.7 | +12.5 |
| 15 | 1240.4 | 1265.0 | +24.7 |
| 16 | 1270.3 | 1283.3 | +13.0 |
| 17 | 1344.9 | 1365.7 | +20.8 |
| 18 | 1411.1 | 1429.2 | +18.1 |
| 19 | 1456.9 | 1476.2 | +19.2 |
| 20 | 1564.3 | 1596.1 | +31.8 |
| 21 | 1783.7 | 1820.5 | +36.8 |
| 22 | 2935.8 | 2985.8 | +50.1 |
| 23 | 3230.3 | 3271.2 | +40.9 |
| 24 | 3245.5 | 3287.7 | +42.2 |
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 14:14:51 → 2026-09-27 14:20:21, 329 s, peak 1.52 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest