pyridine+OH+ C5H5NO
P3c_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 | 161.0 | 175.8 | +14.8 |
| 2 | 361.8 | 374.7 | +12.9 |
| 3 | 424.1 | 440.9 | +16.9 |
| 4 | 442.1 | 450.1 | +8.0 |
| 5 | 546.4 | 546.9 | +0.5 |
| 6 | 607.5 | 609.1 | +1.6 |
| 7 | 644.2 | 658.6 | +14.5 |
| 8 | 737.4 | 769.7 | +32.3 |
| 9 | 811.7 | 832.5 | +20.8 |
| 10 | 848.6 | 863.3 | +14.7 |
| 11 | 854.6 | 870.1 | +15.5 |
| 12 | 984.8 | 993.1 | +8.4 |
| 13 | 996.0 | 1008.3 | +12.3 |
| 14 | 1005.0 | 1017.2 | +12.2 |
| 15 | 1020.9 | 1042.1 | +21.1 |
| 16 | 1104.5 | 1112.9 | +8.4 |
| 17 | 1172.3 | 1172.7 | +0.4 |
| 18 | 1186.5 | 1205.9 | +19.4 |
| 19 | 1370.4 | 1375.4 | +5.0 |
| 20 | 1400.9 | 1408.7 | +7.8 |
| 21 | 1429.2 | 1435.9 | +6.7 |
| 22 | 1481.0 | 1484.7 | +3.7 |
| 23 | 1501.1 | 1525.5 | +24.3 |
| 24 | 1558.5 | 1577.8 | +19.3 |
| 25 | 1615.7 | 1652.0 | +36.3 |
| 26 | 3215.8 | 3254.3 | +38.5 |
| 27 | 3234.4 | 3271.8 | +37.4 |
| 28 | 3241.0 | 3278.4 | +37.4 |
| 29 | 3247.8 | 3285.7 | +37.9 |
| 30 | 3573.3 | 3606.2 | +32.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 05:31:10 → 2026-10-08 05:48:40, 1049 s, peak 1.48 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest