thiazole+NO2 C3H2N2O2S
B_03a96a659a · SMILES O=[N+]([O-])c1nccs1 · InChIKey ALNUOSXDMYFQNQ-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 | 76.4 | 131.2 | +54.9 |
| 2 | 198.1 | 221.8 | +23.7 |
| 3 | 209.9 | 234.7 | +24.8 |
| 4 | 392.7 | 404.3 | +11.6 |
| 5 | 472.6 | 498.1 | +25.4 |
| 6 | 489.5 | 500.1 | +10.6 |
| 7 | 607.0 | 625.0 | +18.0 |
| 8 | 669.2 | 679.4 | +10.2 |
| 9 | 736.2 | 764.3 | +28.1 |
| 10 | 759.4 | 775.4 | +16.0 |
| 11 | 762.5 | 781.4 | +18.9 |
| 12 | 830.9 | 848.5 | +17.6 |
| 13 | 891.4 | 905.1 | +13.7 |
| 14 | 909.4 | 946.7 | +37.4 |
| 15 | 1098.1 | 1105.5 | +7.4 |
| 16 | 1127.4 | 1165.0 | +37.6 |
| 17 | 1220.3 | 1234.6 | +14.3 |
| 18 | 1364.8 | 1390.1 | +25.2 |
| 19 | 1385.9 | 1436.3 | +50.4 |
| 20 | 1451.8 | 1469.5 | +17.7 |
| 21 | 1560.0 | 1593.2 | +33.2 |
| 22 | 1655.2 | 1681.4 | +26.2 |
| 23 | 3247.6 | 3288.3 | +40.8 |
| 24 | 3277.9 | 3319.6 | +41.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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 15:04:02 → 2026-09-25 15:10:48, 406 s, peak 1.73 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest