pyridine+OH+SH C5H5NOS
B_225a7beec3 · SMILES Oc1cnccc1S · InChIKey REBVBPPSWLTPLM-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)
33 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 | 151.8 | 168.5 | +16.6 |
| 2 | 173.6 | 257.1 | +83.5 |
| 3 | 247.8 | 270.3 | +22.5 |
| 4 | 262.5 | 310.6 | +48.2 |
| 5 | 369.1 | 375.3 | +6.2 |
| 6 | 448.7 | 460.9 | +12.2 |
| 7 | 489.7 | 500.2 | +10.6 |
| 8 | 549.1 | 579.5 | +30.4 |
| 9 | 573.6 | 598.5 | +24.9 |
| 10 | 593.5 | 604.3 | +10.8 |
| 11 | 694.9 | 704.3 | +9.4 |
| 12 | 738.7 | 757.2 | +18.5 |
| 13 | 836.1 | 850.5 | +14.3 |
| 14 | 856.0 | 865.1 | +9.1 |
| 15 | 928.0 | 940.0 | +12.0 |
| 16 | 934.1 | 969.2 | +35.1 |
| 17 | 965.5 | 995.6 | +30.1 |
| 18 | 1075.4 | 1088.9 | +13.5 |
| 19 | 1091.5 | 1104.3 | +12.9 |
| 20 | 1202.2 | 1202.1 | -0.1 |
| 21 | 1246.9 | 1244.9 | -2.0 |
| 22 | 1272.4 | 1271.3 | -1.1 |
| 23 | 1341.9 | 1345.5 | +3.6 |
| 24 | 1366.6 | 1374.1 | +7.5 |
| 25 | 1481.5 | 1499.1 | +17.6 |
| 26 | 1522.6 | 1541.7 | +19.1 |
| 27 | 1612.0 | 1650.9 | +38.9 |
| 28 | 1631.7 | 1674.2 | +42.5 |
| 29 | 2644.8 | 2692.7 | +47.9 |
| 30 | 3185.2 | 3228.6 | +43.4 |
| 31 | 3188.3 | 3231.7 | +43.3 |
| 32 | 3218.5 | 3262.0 | +43.4 |
| 33 | 3613.6 | 3660.2 | +46.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 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-hel1-16, 2026-09-28 13:08:27 → 2026-09-28 13:18:31, 604 s, peak 1.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest