pyridine+CHO+SH C6H5NOS
B_08f24eb4b9 · SMILES O=Cc1ccnc(S)c1 · InChIKey HVQGKCJUMDBBKJ-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)
36 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 | 116.2 | 146.0 | +29.8 |
| 2 | 157.0 | 167.1 | +10.1 |
| 3 | 160.1 | 175.1 | +14.9 |
| 4 | 234.0 | 248.1 | +14.1 |
| 5 | 268.5 | 323.5 | +55.0 |
| 6 | 310.1 | 340.7 | +30.6 |
| 7 | 419.5 | 427.6 | +8.1 |
| 8 | 441.6 | 447.1 | +5.5 |
| 9 | 445.4 | 457.1 | +11.7 |
| 10 | 550.8 | 566.9 | +16.0 |
| 11 | 659.0 | 665.5 | +6.5 |
| 12 | 735.3 | 744.5 | +9.3 |
| 13 | 743.6 | 763.2 | +19.6 |
| 14 | 838.5 | 859.3 | +20.8 |
| 15 | 895.8 | 920.5 | +24.8 |
| 16 | 918.1 | 931.6 | +13.4 |
| 17 | 944.8 | 963.0 | +18.2 |
| 18 | 977.7 | 1006.3 | +28.6 |
| 19 | 1003.6 | 1017.0 | +13.4 |
| 20 | 1031.9 | 1045.9 | +14.0 |
| 21 | 1114.2 | 1125.9 | +11.6 |
| 22 | 1145.3 | 1154.7 | +9.5 |
| 23 | 1233.8 | 1243.5 | +9.7 |
| 24 | 1301.4 | 1271.1 | -30.3 |
| 25 | 1320.5 | 1322.6 | +2.0 |
| 26 | 1406.6 | 1421.0 | +14.5 |
| 27 | 1446.9 | 1454.8 | +7.9 |
| 28 | 1505.3 | 1524.9 | +19.6 |
| 29 | 1612.5 | 1649.3 | +36.7 |
| 30 | 1639.3 | 1682.6 | +43.3 |
| 31 | 1809.4 | 1844.2 | +34.8 |
| 32 | 2705.0 | 2748.7 | +43.8 |
| 33 | 2929.6 | 2979.1 | +49.5 |
| 34 | 3184.0 | 3226.8 | +42.8 |
| 35 | 3206.6 | 3249.8 | +43.2 |
| 36 | 3225.1 | 3268.7 | +43.5 |
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 04:27:38 → 2026-09-26 04:42:25, 886 s, peak 2.34 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest