pyridine+OH C5H5NO
B_02d75f732a · SMILES Oc1ccccn1 · InChIKey UBQKCCHYAOITMY-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 | 218.2 | 232.4 | +14.2 |
| 2 | 418.5 | 432.0 | +13.5 |
| 3 | 423.9 | 436.5 | +12.5 |
| 4 | 503.5 | 529.9 | +26.4 |
| 5 | 567.3 | 571.8 | +4.5 |
| 6 | 569.7 | 609.5 | +39.8 |
| 7 | 640.2 | 643.8 | +3.6 |
| 8 | 753.2 | 767.8 | +14.6 |
| 9 | 788.9 | 806.5 | +17.7 |
| 10 | 866.2 | 874.0 | +7.8 |
| 11 | 877.7 | 892.9 | +15.2 |
| 12 | 970.5 | 993.9 | +23.4 |
| 13 | 995.4 | 1017.5 | +22.1 |
| 14 | 1007.5 | 1027.7 | +20.2 |
| 15 | 1070.1 | 1079.6 | +9.5 |
| 16 | 1115.4 | 1127.0 | +11.7 |
| 17 | 1176.7 | 1170.6 | -6.1 |
| 18 | 1215.6 | 1235.7 | +20.0 |
| 19 | 1332.5 | 1306.4 | -26.1 |
| 20 | 1344.6 | 1357.5 | +12.9 |
| 21 | 1385.1 | 1391.4 | +6.3 |
| 22 | 1506.0 | 1522.4 | +16.4 |
| 23 | 1530.2 | 1545.6 | +15.4 |
| 24 | 1643.9 | 1680.0 | +36.2 |
| 25 | 1667.6 | 1702.8 | +35.3 |
| 26 | 3177.8 | 3220.8 | +43.1 |
| 27 | 3196.3 | 3238.9 | +42.6 |
| 28 | 3221.1 | 3263.6 | +42.5 |
| 29 | 3230.0 | 3273.0 | +43.0 |
| 30 | 3696.1 | 3736.5 | +40.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-25 13:41:10 → 2026-09-25 13:48:22, 431 s, peak 1.7 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest