pyridine+OH+F C5H4FNO
B_0136646bcc · SMILES Oc1cc(F)ccn1 · InChIKey XSRUCRGHYLPMHK-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 | 212.7 | 227.7 | +15.0 |
| 2 | 242.9 | 257.7 | +14.8 |
| 3 | 339.5 | 349.0 | +9.4 |
| 4 | 466.7 | 478.7 | +12.0 |
| 5 | 477.7 | 487.2 | +9.5 |
| 6 | 521.5 | 524.6 | +3.1 |
| 7 | 546.1 | 575.8 | +29.6 |
| 8 | 571.2 | 592.5 | +21.4 |
| 9 | 655.1 | 676.2 | +21.1 |
| 10 | 745.8 | 765.4 | +19.6 |
| 11 | 790.1 | 795.3 | +5.2 |
| 12 | 814.5 | 837.1 | +22.6 |
| 13 | 845.8 | 862.1 | +16.3 |
| 14 | 968.2 | 996.5 | +28.3 |
| 15 | 988.3 | 999.1 | +10.8 |
| 16 | 1018.9 | 1027.8 | +8.9 |
| 17 | 1110.5 | 1116.9 | +6.4 |
| 18 | 1173.5 | 1179.6 | +6.0 |
| 19 | 1246.3 | 1262.4 | +16.2 |
| 20 | 1328.1 | 1306.7 | -21.3 |
| 21 | 1342.7 | 1345.5 | +2.8 |
| 22 | 1381.2 | 1393.8 | +12.6 |
| 23 | 1505.5 | 1523.5 | +18.0 |
| 24 | 1541.6 | 1560.5 | +18.9 |
| 25 | 1651.5 | 1688.3 | +36.8 |
| 26 | 1670.8 | 1706.2 | +35.4 |
| 27 | 3187.6 | 3230.5 | +42.9 |
| 28 | 3243.5 | 3285.3 | +41.7 |
| 29 | 3251.2 | 3293.2 | +42.1 |
| 30 | 3697.1 | 3736.9 | +39.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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 09:43:40 → 2026-09-27 10:09:06, 1526 s, peak 1.85 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest