thiazole+Cl C3H2ClNS
B_0112c00d02 · SMILES Clc1cncs1 · InChIKey YBGBTGGBNZEUJS-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)
18 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 | 219.8 | 239.2 | +19.4 |
| 2 | 258.6 | 269.4 | +10.8 |
| 3 | 437.6 | 444.2 | +6.6 |
| 4 | 481.6 | 506.5 | +24.9 |
| 5 | 607.2 | 620.7 | +13.5 |
| 6 | 646.5 | 657.4 | +10.9 |
| 7 | 731.0 | 748.6 | +17.6 |
| 8 | 786.0 | 818.9 | +32.9 |
| 9 | 864.0 | 879.5 | +15.5 |
| 10 | 866.0 | 889.5 | +23.5 |
| 11 | 1036.5 | 1066.3 | +29.7 |
| 12 | 1149.9 | 1162.9 | +12.9 |
| 13 | 1263.5 | 1267.6 | +4.1 |
| 14 | 1347.4 | 1366.5 | +19.2 |
| 15 | 1466.6 | 1494.9 | +28.3 |
| 16 | 1547.4 | 1579.6 | +32.2 |
| 17 | 3246.4 | 3289.4 | +42.9 |
| 18 | 3252.2 | 3293.3 | +41.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-25 10:36:57 → 2026-09-25 10:40:18, 200 s, peak 1.28 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest