pyridine+NH2+F C5H5FN2
B_1c10aadbe1 · SMILES Nc1cncc(F)c1 · InChIKey ZRORIJXOWXYPMO-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 | 222.1 | 234.4 | +12.3 |
| 2 | 242.6 | 262.0 | +19.4 |
| 3 | 301.0 | 315.7 | +14.6 |
| 4 | 317.1 | 325.7 | +8.6 |
| 5 | 454.9 | 462.6 | +7.6 |
| 6 | 477.9 | 491.0 | +13.1 |
| 7 | 530.2 | 533.5 | +3.3 |
| 8 | 548.5 | 553.6 | +5.1 |
| 9 | 572.3 | 586.1 | +13.8 |
| 10 | 629.8 | 645.9 | +16.0 |
| 11 | 713.2 | 727.8 | +14.6 |
| 12 | 742.4 | 750.3 | +7.9 |
| 13 | 854.8 | 878.3 | +23.5 |
| 14 | 868.8 | 892.3 | +23.5 |
| 15 | 906.3 | 940.6 | +34.3 |
| 16 | 1003.6 | 1013.6 | +9.9 |
| 17 | 1033.5 | 1040.6 | +7.1 |
| 18 | 1110.8 | 1116.4 | +5.6 |
| 19 | 1198.6 | 1205.0 | +6.4 |
| 20 | 1214.5 | 1223.9 | +9.4 |
| 21 | 1320.8 | 1279.1 | -41.7 |
| 22 | 1343.3 | 1343.7 | +0.4 |
| 23 | 1375.1 | 1388.9 | +13.8 |
| 24 | 1498.5 | 1518.8 | +20.4 |
| 25 | 1527.9 | 1546.8 | +18.9 |
| 26 | 1630.6 | 1667.3 | +36.7 |
| 27 | 1660.5 | 1692.0 | +31.5 |
| 28 | 1694.6 | 1716.4 | +21.8 |
| 29 | 3154.7 | 3199.8 | +45.1 |
| 30 | 3201.8 | 3245.0 | +43.2 |
| 31 | 3209.9 | 3252.8 | +42.9 |
| 32 | 3558.0 | 3605.6 | +47.6 |
| 33 | 3657.1 | 3706.4 | +49.3 |
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-hel1-18, 2026-09-28 06:26:12 → 2026-09-28 06:35:04, 532 s, peak 1.88 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest