pyridine+OH+Cl C5H4ClNO
B_0d2ba6f0a2 · SMILES Oc1ccc(Cl)nc1 · InChIKey KVCOOWROABTXDJ-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 | 120.1 | 137.1 | +17.0 |
| 2 | 269.3 | 279.9 | +10.6 |
| 3 | 341.3 | 360.1 | +18.8 |
| 4 | 370.7 | 391.8 | +21.1 |
| 5 | 386.0 | 434.0 | +48.0 |
| 6 | 424.3 | 434.9 | +10.7 |
| 7 | 434.3 | 448.8 | +14.4 |
| 8 | 526.0 | 542.2 | +16.2 |
| 9 | 639.3 | 644.3 | +5.0 |
| 10 | 653.5 | 662.0 | +8.6 |
| 11 | 736.0 | 759.1 | +23.1 |
| 12 | 848.4 | 865.4 | +17.0 |
| 13 | 854.4 | 870.5 | +16.1 |
| 14 | 894.4 | 914.0 | +19.6 |
| 15 | 970.5 | 999.7 | +29.2 |
| 16 | 1032.9 | 1042.1 | +9.3 |
| 17 | 1132.8 | 1145.6 | +12.8 |
| 18 | 1152.8 | 1159.8 | +7.0 |
| 19 | 1212.1 | 1217.2 | +5.0 |
| 20 | 1313.5 | 1304.5 | -8.9 |
| 21 | 1327.7 | 1333.5 | +5.9 |
| 22 | 1346.3 | 1343.3 | -3.0 |
| 23 | 1448.0 | 1467.6 | +19.6 |
| 24 | 1517.5 | 1538.7 | +21.1 |
| 25 | 1631.2 | 1668.6 | +37.4 |
| 26 | 1653.1 | 1690.9 | +37.8 |
| 27 | 3150.2 | 3194.9 | +44.7 |
| 28 | 3218.7 | 3260.9 | +42.2 |
| 29 | 3237.7 | 3280.5 | +42.8 |
| 30 | 3740.7 | 3779.9 | +39.2 |
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: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-27 23:25:43 → 2026-09-27 23:36:18, 634 s, peak 1.93 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest