pyridine+F+F C5H3F2N
B_0d3f41fdd7 · SMILES Fc1ccnc(F)c1 · InChIKey WLAKUAILRGATSL-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 | 217.0 | 230.7 | +13.7 |
| 2 | 246.6 | 259.9 | +13.3 |
| 3 | 340.7 | 346.8 | +6.1 |
| 4 | 472.9 | 483.6 | +10.7 |
| 5 | 487.6 | 493.8 | +6.2 |
| 6 | 518.0 | 521.0 | +2.9 |
| 7 | 568.7 | 572.4 | +3.7 |
| 8 | 648.5 | 668.9 | +20.3 |
| 9 | 730.8 | 750.7 | +20.0 |
| 10 | 781.1 | 786.0 | +4.8 |
| 11 | 831.4 | 851.5 | +20.2 |
| 12 | 843.2 | 861.0 | +17.8 |
| 13 | 973.0 | 1000.9 | +27.9 |
| 14 | 991.8 | 1001.1 | +9.4 |
| 15 | 1016.8 | 1026.7 | +9.9 |
| 16 | 1115.2 | 1119.6 | +4.4 |
| 17 | 1182.8 | 1183.7 | +0.9 |
| 18 | 1320.0 | 1291.9 | -28.1 |
| 19 | 1332.8 | 1334.3 | +1.5 |
| 20 | 1357.2 | 1362.5 | +5.3 |
| 21 | 1468.8 | 1487.0 | +18.2 |
| 22 | 1533.0 | 1551.3 | +18.3 |
| 23 | 1652.5 | 1689.9 | +37.4 |
| 24 | 1655.1 | 1691.2 | +36.1 |
| 25 | 3194.5 | 3237.0 | +42.5 |
| 26 | 3242.8 | 3284.2 | +41.5 |
| 27 | 3254.1 | 3295.7 | +41.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-26 14:19:11 → 2026-09-26 14:26:01, 409 s, peak 1.78 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest