pyridine+OH+Cl C5H4ClNO
B_07ec2a9c0a · SMILES Oc1cnccc1Cl · InChIKey GQORRJKLCCMNPX-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 | 156.1 | 169.4 | +13.3 |
| 2 | 235.8 | 243.6 | +7.8 |
| 3 | 268.6 | 288.4 | +19.8 |
| 4 | 371.0 | 383.2 | +12.2 |
| 5 | 377.0 | 440.8 | +63.8 |
| 6 | 453.7 | 464.1 | +10.3 |
| 7 | 489.5 | 500.2 | +10.7 |
| 8 | 583.3 | 599.4 | +16.1 |
| 9 | 595.0 | 600.1 | +5.1 |
| 10 | 701.1 | 709.7 | +8.7 |
| 11 | 737.3 | 757.6 | +20.3 |
| 12 | 837.5 | 852.0 | +14.5 |
| 13 | 853.4 | 862.7 | +9.3 |
| 14 | 896.8 | 914.7 | +17.9 |
| 15 | 961.5 | 993.6 | +32.2 |
| 16 | 1080.3 | 1092.5 | +12.2 |
| 17 | 1103.9 | 1117.8 | +13.9 |
| 18 | 1193.6 | 1204.9 | +11.3 |
| 19 | 1238.2 | 1249.0 | +10.8 |
| 20 | 1290.5 | 1268.0 | -22.5 |
| 21 | 1346.4 | 1347.7 | +1.2 |
| 22 | 1364.3 | 1374.2 | +9.9 |
| 23 | 1461.0 | 1478.9 | +17.8 |
| 24 | 1540.2 | 1560.9 | +20.7 |
| 25 | 1618.0 | 1661.5 | +43.5 |
| 26 | 1639.5 | 1677.4 | +37.8 |
| 27 | 3135.9 | 3181.2 | +45.3 |
| 28 | 3190.0 | 3232.9 | +42.9 |
| 29 | 3228.1 | 3270.8 | +42.8 |
| 30 | 3740.1 | 3779.3 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-27 14:20:21 → 2026-09-27 14:29:12, 531 s, peak 1.89 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest