pyridine+Cl+Cl C5H3Cl2N
B_20b66247c4 · SMILES Clc1cncc(Cl)c1 · InChIKey WPGHPGAUFIJVJF-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 | 167.9 | 186.2 | +18.3 |
| 2 | 194.3 | 203.4 | +9.1 |
| 3 | 202.7 | 228.8 | +26.1 |
| 4 | 360.1 | 370.4 | +10.3 |
| 5 | 391.9 | 397.9 | +6.0 |
| 6 | 449.9 | 454.7 | +4.7 |
| 7 | 456.7 | 469.4 | +12.7 |
| 8 | 528.3 | 547.4 | +19.0 |
| 9 | 661.0 | 669.4 | +8.4 |
| 10 | 703.5 | 721.5 | +18.0 |
| 11 | 818.0 | 834.6 | +16.7 |
| 12 | 890.2 | 917.0 | +26.8 |
| 13 | 922.9 | 948.7 | +25.8 |
| 14 | 952.1 | 987.4 | +35.3 |
| 15 | 1025.5 | 1036.2 | +10.7 |
| 16 | 1125.2 | 1134.8 | +9.6 |
| 17 | 1133.8 | 1157.1 | +23.3 |
| 18 | 1207.3 | 1220.0 | +12.7 |
| 19 | 1282.4 | 1231.2 | -51.2 |
| 20 | 1341.7 | 1342.0 | +0.3 |
| 21 | 1461.4 | 1475.0 | +13.6 |
| 22 | 1464.5 | 1480.0 | +15.4 |
| 23 | 1601.6 | 1642.4 | +40.8 |
| 24 | 1614.0 | 1659.1 | +45.1 |
| 25 | 3204.0 | 3247.1 | +43.0 |
| 26 | 3207.7 | 3250.3 | +42.6 |
| 27 | 3241.2 | 3282.7 | +41.5 |
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-hel1-14, 2026-09-28 13:35:34 → 2026-09-28 13:45:02, 567 s, peak 1.91 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest