pyridine+SH C5H5NS
B_00e041576d · SMILES Sc1ccccn1 · InChIKey WHMDPDGBKYUEMW-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)
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 | 171.2 | 188.4 | +17.2 |
| 2 | 253.5 | 293.8 | +40.2 |
| 3 | 278.7 | 312.7 | +34.0 |
| 4 | 413.8 | 425.6 | +11.7 |
| 5 | 419.9 | 427.2 | +7.3 |
| 6 | 490.7 | 504.3 | +13.6 |
| 7 | 630.7 | 635.9 | +5.2 |
| 8 | 738.5 | 748.7 | +10.1 |
| 9 | 750.2 | 766.6 | +16.4 |
| 10 | 774.0 | 788.5 | +14.5 |
| 11 | 890.9 | 907.5 | +16.6 |
| 12 | 909.5 | 945.2 | +35.6 |
| 13 | 972.9 | 996.0 | +23.1 |
| 14 | 1001.4 | 1015.0 | +13.6 |
| 15 | 1001.8 | 1032.3 | +30.5 |
| 16 | 1072.8 | 1084.0 | +11.2 |
| 17 | 1121.1 | 1130.9 | +9.8 |
| 18 | 1160.2 | 1175.9 | +15.7 |
| 19 | 1187.1 | 1184.2 | -2.9 |
| 20 | 1309.8 | 1276.2 | -33.6 |
| 21 | 1329.6 | 1335.5 | +5.9 |
| 22 | 1466.0 | 1480.1 | +14.1 |
| 23 | 1505.1 | 1519.8 | +14.8 |
| 24 | 1621.5 | 1658.0 | +36.5 |
| 25 | 1639.5 | 1676.8 | +37.3 |
| 26 | 2704.8 | 2748.9 | +44.1 |
| 27 | 3177.9 | 3221.0 | +43.1 |
| 28 | 3194.6 | 3237.6 | +42.9 |
| 29 | 3212.1 | 3255.6 | +43.4 |
| 30 | 3221.1 | 3263.8 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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-hel1-14, 2026-09-27 11:52:19 → 2026-09-27 12:01:27, 548 s, peak 1.71 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest