thiazole+CONH2 C4H4N2OS
B_22ec3ecc7c · SMILES NC(=O)c1nccs1 · InChIKey QWEWLLNSJDTOKH-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
30 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 | -216.8 | -84.9 | +131.8 |
| 2 | 26.8 | 95.5 | +68.7 |
| 3 | 177.0 | 196.9 | +19.9 |
| 4 | 200.1 | 214.6 | +14.5 |
| 5 | 380.3 | 387.9 | +7.6 |
| 6 | 429.9 | 439.2 | +9.3 |
| 7 | 445.4 | 466.9 | +21.4 |
| 8 | 549.0 | 566.3 | +17.3 |
| 9 | 601.4 | 614.3 | +12.9 |
| 10 | 613.4 | 630.1 | +16.7 |
| 11 | 694.7 | 707.4 | +12.7 |
| 12 | 734.3 | 750.0 | +15.8 |
| 13 | 760.4 | 773.8 | +13.4 |
| 14 | 761.8 | 779.8 | +17.9 |
| 15 | 887.7 | 901.2 | +13.4 |
| 16 | 904.7 | 940.3 | +35.6 |
| 17 | 1048.6 | 1076.8 | +28.3 |
| 18 | 1089.6 | 1098.0 | +8.4 |
| 19 | 1104.0 | 1120.8 | +16.8 |
| 20 | 1206.5 | 1219.2 | +12.7 |
| 21 | 1357.0 | 1379.0 | +22.0 |
| 22 | 1365.2 | 1391.2 | +26.0 |
| 23 | 1468.8 | 1496.9 | +28.1 |
| 24 | 1558.7 | 1592.5 | +33.8 |
| 25 | 1648.9 | 1666.2 | +17.2 |
| 26 | 1805.8 | 1836.9 | +31.1 |
| 27 | 3238.7 | 3279.8 | +41.2 |
| 28 | 3280.0 | 3322.4 | +42.4 |
| 29 | 3600.1 | 3648.2 | +48.1 |
| 30 | 3724.0 | 3772.3 | +48.3 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 20:34:37 → 2026-10-05 20:46:07, 690 s, peak 1.63 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest