thiazole+NH2 C3H4N2S
B_25401903ed · SMILES Nc1nccs1 · InChIKey RAIPHJJURHTUIC-UHFFFAOYSA-N
Cheap level done
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 | 252.5 | 268.5 | +16.0 |
| 2 | 287.7 | 324.0 | +36.3 |
| 3 | 366.8 | 377.7 | +10.9 |
| 4 | 513.3 | 536.4 | +23.1 |
| 5 | 562.0 | 573.5 | +11.5 |
| 6 | 586.3 | 606.9 | +20.7 |
| 7 | 649.6 | 667.0 | +17.4 |
| 8 | 663.9 | 689.2 | +25.3 |
| 9 | 699.6 | 720.6 | +21.0 |
| 10 | 756.3 | 768.0 | +11.8 |
| 11 | 876.9 | 890.6 | +13.7 |
| 12 | 889.0 | 933.9 | +45.0 |
| 13 | 1059.3 | 1078.7 | +19.4 |
| 14 | 1105.7 | 1114.7 | +8.9 |
| 15 | 1248.2 | 1262.1 | +13.9 |
| 16 | 1309.4 | 1331.8 | +22.4 |
| 17 | 1364.5 | 1385.9 | +21.5 |
| 18 | 1545.6 | 1574.4 | +28.9 |
| 19 | 1593.8 | 1616.4 | +22.6 |
| 20 | 1673.9 | 1692.9 | +19.1 |
| 21 | 3230.3 | 3272.4 | +42.1 |
| 22 | 3284.7 | 3327.2 | +42.6 |
| 23 | 3549.9 | 3598.5 | +48.6 |
| 24 | 3656.6 | 3706.3 | +49.7 |
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 21:16:15 → 2026-10-05 21:22:16, 360 s, peak 1.2 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest