pyridine+OH+F C5H4FNO
B_1d3b2b18f4 · SMILES Oc1ccnc(F)c1 · InChIKey BRLSDLHMGRDAPF-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 | 216.6 | 230.7 | +14.2 |
| 2 | 240.0 | 256.2 | +16.2 |
| 3 | 342.7 | 352.1 | +9.4 |
| 4 | 418.2 | 479.1 | +60.8 |
| 5 | 470.2 | 481.3 | +11.0 |
| 6 | 489.8 | 499.1 | +9.2 |
| 7 | 528.8 | 532.9 | +4.1 |
| 8 | 571.2 | 575.1 | +3.9 |
| 9 | 658.3 | 679.6 | +21.3 |
| 10 | 730.9 | 749.4 | +18.5 |
| 11 | 787.5 | 793.0 | +5.4 |
| 12 | 816.0 | 838.2 | +22.2 |
| 13 | 838.4 | 860.9 | +22.5 |
| 14 | 976.7 | 1004.7 | +28.0 |
| 15 | 1002.5 | 1012.5 | +10.1 |
| 16 | 1009.0 | 1019.7 | +10.7 |
| 17 | 1121.9 | 1131.6 | +9.7 |
| 18 | 1197.6 | 1198.8 | +1.2 |
| 19 | 1221.2 | 1238.8 | +17.6 |
| 20 | 1332.2 | 1326.4 | -5.8 |
| 21 | 1369.5 | 1360.6 | -8.9 |
| 22 | 1380.8 | 1393.6 | +12.9 |
| 23 | 1482.8 | 1502.9 | +20.1 |
| 24 | 1540.8 | 1559.9 | +19.1 |
| 25 | 1650.0 | 1686.6 | +36.6 |
| 26 | 1668.5 | 1704.4 | +35.9 |
| 27 | 3189.2 | 3232.0 | +42.8 |
| 28 | 3211.3 | 3255.2 | +43.8 |
| 29 | 3235.8 | 3278.1 | +42.3 |
| 30 | 3740.7 | 3780.2 | +39.6 |
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-hel1-14, 2026-09-28 08:29:20 → 2026-09-28 08:38:46, 565 s, peak 1.81 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest