pyridine+OH+SH C5H5NOS
B_1216dad3c6 · SMILES Oc1ccc(S)cn1 · InChIKey WKNNWBDELJBZHF-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 | 112.1 | 135.9 | +23.8 |
| 2 | 123.6 | 260.0 | +136.4 |
| 3 | 253.7 | 274.7 | +21.0 |
| 4 | 299.6 | 321.8 | +22.3 |
| 5 | 382.7 | 387.5 | +4.8 |
| 6 | 433.3 | 447.4 | +14.0 |
| 7 | 438.6 | 451.8 | +13.2 |
| 8 | 505.3 | 530.6 | +25.4 |
| 9 | 572.4 | 614.9 | +42.6 |
| 10 | 653.9 | 658.8 | +4.9 |
| 11 | 666.1 | 675.6 | +9.5 |
| 12 | 756.0 | 779.7 | +23.6 |
| 13 | 841.4 | 863.0 | +21.7 |
| 14 | 872.5 | 882.1 | +9.5 |
| 15 | 929.5 | 955.2 | +25.7 |
| 16 | 967.0 | 993.9 | +26.9 |
| 17 | 988.9 | 1016.9 | +27.9 |
| 18 | 1029.7 | 1040.3 | +10.6 |
| 19 | 1132.5 | 1152.8 | +20.3 |
| 20 | 1150.5 | 1155.9 | +5.4 |
| 21 | 1202.8 | 1213.8 | +11.0 |
| 22 | 1319.0 | 1295.6 | -23.3 |
| 23 | 1343.8 | 1354.0 | +10.2 |
| 24 | 1371.8 | 1375.6 | +3.8 |
| 25 | 1440.8 | 1462.6 | +21.8 |
| 26 | 1525.2 | 1543.7 | +18.5 |
| 27 | 1631.2 | 1668.6 | +37.4 |
| 28 | 1653.6 | 1691.0 | +37.4 |
| 29 | 2640.5 | 2689.4 | +48.9 |
| 30 | 3195.1 | 3238.1 | +43.1 |
| 31 | 3211.5 | 3254.1 | +42.6 |
| 32 | 3231.4 | 3274.4 | +43.0 |
| 33 | 3694.9 | 3735.0 | +40.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 12 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, 2026-09-26 23:51:42 → 2026-09-27 00:02:36, 653 s, peak 1.97 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest