pyridine+F+F C5H3F2N
B_0a7c8c539f · SMILES Fc1cccc(F)n1 · InChIKey MBTGBRYMJKYYOE-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)
27 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 | 226.3 | +9.8 |
| 2 | 248.9 | 260.0 | +11.1 |
| 3 | 352.1 | 358.4 | +6.4 |
| 4 | 467.8 | 479.4 | +11.6 |
| 5 | 503.1 | 506.6 | +3.5 |
| 6 | 549.2 | 552.0 | +2.8 |
| 7 | 572.7 | 577.8 | +5.1 |
| 8 | 672.0 | 692.2 | +20.2 |
| 9 | 725.8 | 742.1 | +16.4 |
| 10 | 753.3 | 757.5 | +4.3 |
| 11 | 792.4 | 806.9 | +14.6 |
| 12 | 874.6 | 888.4 | +13.8 |
| 13 | 987.6 | 1013.2 | +25.6 |
| 14 | 1009.9 | 1020.9 | +11.1 |
| 15 | 1026.0 | 1034.6 | +8.5 |
| 16 | 1096.8 | 1100.8 | +4.0 |
| 17 | 1173.1 | 1163.3 | -9.8 |
| 18 | 1275.0 | 1280.8 | +5.8 |
| 19 | 1354.3 | 1314.8 | -39.5 |
| 20 | 1357.4 | 1368.9 | +11.5 |
| 21 | 1500.9 | 1517.6 | +16.7 |
| 22 | 1501.0 | 1521.4 | +20.4 |
| 23 | 1650.6 | 1687.4 | +36.8 |
| 24 | 1659.9 | 1695.2 | +35.4 |
| 25 | 3211.3 | 3253.0 | +41.7 |
| 26 | 3243.7 | 3285.6 | +41.9 |
| 27 | 3246.5 | 3288.3 | +41.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-25 18:40:04 → 2026-09-25 18:47:18, 433 s, peak 1.79 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest