thiazole+CF3 C4H2F3NS
B_0fb56414ca · SMILES FC(F)(F)c1cscn1 · InChIKey PQTYVNMMIPPCGF-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)
27 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 | 38.7 | 77.5 | +38.8 |
| 2 | 133.3 | 151.4 | +18.1 |
| 3 | 182.6 | 193.5 | +10.8 |
| 4 | 334.8 | 338.3 | +3.5 |
| 5 | 360.3 | 369.7 | +9.4 |
| 6 | 404.5 | 410.2 | +5.8 |
| 7 | 483.6 | 498.3 | +14.8 |
| 8 | 548.8 | 557.8 | +9.0 |
| 9 | 572.8 | 578.5 | +5.8 |
| 10 | 627.6 | 637.1 | +9.5 |
| 11 | 723.9 | 731.8 | +7.8 |
| 12 | 726.7 | 741.5 | +14.8 |
| 13 | 764.4 | 801.1 | +36.7 |
| 14 | 814.4 | 833.9 | +19.5 |
| 15 | 838.2 | 869.0 | +30.8 |
| 16 | 884.5 | 896.3 | +11.8 |
| 17 | 928.2 | 941.3 | +13.1 |
| 18 | 1097.7 | 1109.0 | +11.3 |
| 19 | 1203.6 | 1220.2 | +16.6 |
| 20 | 1209.1 | 1233.7 | +24.7 |
| 21 | 1233.1 | 1249.1 | +16.0 |
| 22 | 1309.7 | 1321.9 | +12.3 |
| 23 | 1393.3 | 1430.3 | +37.0 |
| 24 | 1503.1 | 1530.4 | +27.3 |
| 25 | 1574.3 | 1612.6 | +38.4 |
| 26 | 3253.1 | 3295.1 | +42.0 |
| 27 | 3298.0 | 3339.8 | +41.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 4 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-hel1-14, 2026-09-27 18:26:40 → 2026-09-27 18:37:19, 638 s, peak 1.98 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest