thiazole+COOH C4H3NO2S
B_1603bb52b8 · SMILES O=C(O)c1cscn1 · InChIKey HMVYYTRDXNKRBQ-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 | 68.5 | 103.7 | +35.2 |
| 2 | 172.6 | 192.8 | +20.3 |
| 3 | 197.2 | 213.0 | +15.8 |
| 4 | 387.3 | 392.6 | +5.3 |
| 5 | 476.3 | 495.6 | +19.3 |
| 6 | 492.9 | 501.4 | +8.5 |
| 7 | 575.5 | 605.9 | +30.4 |
| 8 | 618.3 | 629.4 | +11.1 |
| 9 | 657.5 | 685.5 | +28.0 |
| 10 | 686.4 | 699.8 | +13.4 |
| 11 | 760.2 | 785.4 | +25.2 |
| 12 | 786.4 | 809.1 | +22.8 |
| 13 | 812.1 | 832.6 | +20.5 |
| 14 | 845.9 | 873.5 | +27.7 |
| 15 | 889.9 | 903.4 | +13.4 |
| 16 | 940.2 | 954.1 | +13.9 |
| 17 | 1116.0 | 1130.7 | +14.7 |
| 18 | 1173.7 | 1199.0 | +25.4 |
| 19 | 1263.5 | 1275.1 | +11.6 |
| 20 | 1346.0 | 1365.7 | +19.7 |
| 21 | 1405.3 | 1438.6 | +33.3 |
| 22 | 1510.2 | 1535.8 | +25.6 |
| 23 | 1533.9 | 1570.8 | +37.0 |
| 24 | 1847.3 | 1883.5 | +36.2 |
| 25 | 3250.7 | 3292.7 | +42.0 |
| 26 | 3298.1 | 3339.8 | +41.7 |
| 27 | 3700.7 | 3740.0 | +39.3 |
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: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-26 20:00:10 → 2026-09-26 20:08:05, 475 s, peak 1.83 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest