thiazole+ethynyl C5H3NS
B_12997d50c3 · SMILES C#Cc1nccs1 · InChIKey CDFUVXUAFYQGMT-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 | 162.0 | 183.0 | +20.9 |
| 2 | 164.5 | 184.4 | +19.9 |
| 3 | 410.9 | 427.2 | +16.3 |
| 4 | 479.4 | 493.5 | +14.1 |
| 5 | 531.5 | 538.1 | +6.6 |
| 6 | 550.1 | 570.7 | +20.6 |
| 7 | 579.5 | 647.9 | +68.4 |
| 8 | 639.1 | 659.6 | +20.5 |
| 9 | 660.4 | 687.7 | +27.3 |
| 10 | 677.1 | 709.9 | +32.8 |
| 11 | 733.4 | 746.4 | +13.0 |
| 12 | 763.0 | 774.8 | +11.8 |
| 13 | 888.4 | 902.2 | +13.8 |
| 14 | 902.0 | 934.7 | +32.7 |
| 15 | 1090.2 | 1100.1 | +9.9 |
| 16 | 1112.2 | 1145.0 | +32.8 |
| 17 | 1232.9 | 1245.3 | +12.4 |
| 18 | 1360.9 | 1382.3 | +21.4 |
| 19 | 1462.5 | 1491.2 | +28.7 |
| 20 | 1539.5 | 1571.7 | +32.2 |
| 21 | 2232.6 | 2274.2 | +41.6 |
| 22 | 3236.7 | 3278.1 | +41.3 |
| 23 | 3278.1 | 3320.8 | +42.7 |
| 24 | 3493.6 | 3528.1 | +34.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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-hel1-18, 2026-09-27 03:55:08 → 2026-09-27 04:00:10, 301 s, peak 1.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest