pyridine+Cl+Cl C5H3Cl2N
B_1692bdc459 · SMILES Clc1cccc(Cl)n1 · InChIKey FILKGCRCWDMBKA-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 | 176.1 | 191.9 | +15.8 |
| 2 | 179.8 | 197.3 | +17.5 |
| 3 | 204.9 | 213.5 | +8.7 |
| 4 | 382.6 | 389.6 | +7.0 |
| 5 | 401.7 | 409.1 | +7.4 |
| 6 | 450.9 | 460.4 | +9.5 |
| 7 | 453.0 | 462.2 | +9.2 |
| 8 | 596.2 | 617.4 | +21.1 |
| 9 | 670.7 | 676.5 | +5.8 |
| 10 | 732.3 | 749.2 | +16.9 |
| 11 | 798.7 | 813.7 | +14.9 |
| 12 | 800.3 | 815.8 | +15.5 |
| 13 | 905.1 | 921.8 | +16.7 |
| 14 | 997.2 | 1011.3 | +14.1 |
| 15 | 999.0 | 1024.0 | +25.1 |
| 16 | 1108.1 | 1113.5 | +5.4 |
| 17 | 1156.0 | 1173.6 | +17.5 |
| 18 | 1172.4 | 1175.4 | +3.0 |
| 19 | 1197.2 | 1199.7 | +2.4 |
| 20 | 1324.8 | 1288.2 | -36.6 |
| 21 | 1441.7 | 1462.0 | +20.3 |
| 22 | 1457.3 | 1473.6 | +16.3 |
| 23 | 1617.0 | 1655.2 | +38.1 |
| 24 | 1621.0 | 1661.0 | +39.9 |
| 25 | 3208.6 | 3250.3 | +41.8 |
| 26 | 3243.7 | 3285.8 | +42.1 |
| 27 | 3246.3 | 3288.3 | +42.0 |
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-hel1-16, 2026-09-28 00:23:41 → 2026-09-28 00:31:56, 494 s, peak 1.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest