pyridine+OH+Cl C5H4ClNO
B_02145d28ae · SMILES Oc1cccnc1Cl · InChIKey RSOPTYAZDFSMTN-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 | 149.0 | 164.4 | +15.4 |
| 2 | 262.1 | 271.8 | +9.7 |
| 3 | 283.6 | 300.7 | +17.1 |
| 4 | 386.8 | 394.2 | +7.4 |
| 5 | 439.7 | 474.1 | +34.4 |
| 6 | 468.9 | 496.6 | +27.7 |
| 7 | 484.6 | 499.2 | +14.5 |
| 8 | 565.3 | 572.3 | +7.1 |
| 9 | 567.6 | 580.4 | +12.8 |
| 10 | 689.8 | 698.1 | +8.3 |
| 11 | 736.0 | 758.7 | +22.7 |
| 12 | 818.8 | 831.6 | +12.8 |
| 13 | 847.8 | 858.5 | +10.7 |
| 14 | 929.8 | 955.3 | +25.5 |
| 15 | 978.1 | 1006.5 | +28.4 |
| 16 | 1070.1 | 1082.4 | +12.3 |
| 17 | 1095.2 | 1108.1 | +13.0 |
| 18 | 1144.2 | 1149.8 | +5.5 |
| 19 | 1227.7 | 1221.0 | -6.6 |
| 20 | 1282.8 | 1302.1 | +19.3 |
| 21 | 1334.7 | 1319.9 | -14.8 |
| 22 | 1379.5 | 1385.6 | +6.1 |
| 23 | 1479.4 | 1502.7 | +23.3 |
| 24 | 1509.4 | 1528.1 | +18.7 |
| 25 | 1630.0 | 1666.7 | +36.7 |
| 26 | 1646.5 | 1684.5 | +38.0 |
| 27 | 3197.1 | 3239.8 | +42.7 |
| 28 | 3213.3 | 3255.6 | +42.3 |
| 29 | 3225.9 | 3268.2 | +42.2 |
| 30 | 3682.3 | 3723.4 | +41.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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 11:41:55 → 2026-09-25 11:51:32, 576 s, peak 1.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest