pyridine+F+Cl C5H3ClFN
B_119d605f16 · SMILES Fc1ccncc1Cl · InChIKey UKQHXVNMBBOXMF-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 | 161.9 | 173.6 | +11.7 |
| 2 | 226.0 | 230.8 | +4.8 |
| 3 | 269.9 | 284.9 | +15.0 |
| 4 | 377.7 | 383.1 | +5.3 |
| 5 | 434.6 | 445.5 | +10.9 |
| 6 | 507.3 | 513.6 | +6.3 |
| 7 | 554.1 | 559.0 | +4.9 |
| 8 | 577.5 | 590.6 | +13.1 |
| 9 | 724.8 | 733.5 | +8.7 |
| 10 | 733.8 | 755.2 | +21.5 |
| 11 | 842.4 | 851.0 | +8.6 |
| 12 | 853.9 | 861.0 | +7.1 |
| 13 | 931.8 | 947.3 | +15.6 |
| 14 | 977.2 | 1004.7 | +27.5 |
| 15 | 1056.8 | 1070.9 | +14.1 |
| 16 | 1115.4 | 1128.6 | +13.1 |
| 17 | 1211.1 | 1216.6 | +5.5 |
| 18 | 1299.8 | 1263.9 | -35.9 |
| 19 | 1305.2 | 1309.1 | +3.8 |
| 20 | 1328.7 | 1335.1 | +6.4 |
| 21 | 1444.8 | 1456.8 | +12.0 |
| 22 | 1533.8 | 1553.6 | +19.8 |
| 23 | 1628.7 | 1666.2 | +37.5 |
| 24 | 1632.5 | 1674.8 | +42.3 |
| 25 | 3191.0 | 3233.8 | +42.8 |
| 26 | 3197.3 | 3240.4 | +43.1 |
| 27 | 3231.8 | 3274.0 | +42.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-27 20:32:54 → 2026-09-27 20:41:49, 534 s, peak 1.85 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest