pyridine+NH2+F C5H5FN2
B_0e2d4297fa · SMILES Nc1ncccc1F · InChIKey WWEINXQNCAWBPD-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)
33 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 | 176.0 | 188.5 | +12.5 |
| 2 | 289.5 | 295.9 | +6.3 |
| 3 | 304.3 | 317.3 | +13.0 |
| 4 | 400.9 | 418.1 | +17.2 |
| 5 | 451.6 | 465.8 | +14.2 |
| 6 | 465.1 | 472.3 | +7.2 |
| 7 | 533.1 | 545.8 | +12.7 |
| 8 | 554.6 | 564.9 | +10.3 |
| 9 | 582.1 | 594.4 | +12.3 |
| 10 | 592.6 | 600.7 | +8.1 |
| 11 | 747.2 | 769.1 | +21.9 |
| 12 | 781.6 | 790.5 | +8.8 |
| 13 | 794.1 | 805.3 | +11.1 |
| 14 | 897.6 | 903.0 | +5.4 |
| 15 | 933.6 | 956.2 | +22.6 |
| 16 | 959.4 | 992.3 | +32.9 |
| 17 | 1047.0 | 1063.6 | +16.6 |
| 18 | 1091.2 | 1098.1 | +6.9 |
| 19 | 1161.5 | 1168.4 | +6.9 |
| 20 | 1243.9 | 1240.7 | -3.2 |
| 21 | 1310.5 | 1313.9 | +3.4 |
| 22 | 1339.2 | 1326.1 | -13.1 |
| 23 | 1377.2 | 1377.6 | +0.4 |
| 24 | 1508.3 | 1523.4 | +15.1 |
| 25 | 1525.8 | 1546.8 | +21.1 |
| 26 | 1632.1 | 1665.4 | +33.3 |
| 27 | 1646.3 | 1675.5 | +29.2 |
| 28 | 1684.8 | 1715.7 | +30.9 |
| 29 | 3178.8 | 3222.2 | +43.4 |
| 30 | 3213.3 | 3255.8 | +42.5 |
| 31 | 3226.8 | 3269.4 | +42.6 |
| 32 | 3574.9 | 3622.1 | +47.1 |
| 33 | 3689.5 | 3737.5 | +48.0 |
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-hel1-18, 2026-09-26 10:43:13 → 2026-09-26 10:52:43, 570 s, peak 1.89 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest