pyridine+Cl+Cl C5H3Cl2N
B_05725db8c8 · SMILES Clc1ccc(Cl)nc1 · InChIKey GCTFDMFLLBCLPF-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 | 96.6 | 114.5 | +17.9 |
| 2 | 221.8 | 231.7 | +9.9 |
| 3 | 303.4 | 323.1 | +19.7 |
| 4 | 334.2 | 338.4 | +4.2 |
| 5 | 367.5 | 376.8 | +9.3 |
| 6 | 426.9 | 439.5 | +12.6 |
| 7 | 500.3 | 518.4 | +18.1 |
| 8 | 540.1 | 549.3 | +9.2 |
| 9 | 634.6 | 641.4 | +6.8 |
| 10 | 737.0 | 761.5 | +24.6 |
| 11 | 783.6 | 795.5 | +11.8 |
| 12 | 841.6 | 865.2 | +23.6 |
| 13 | 938.2 | 956.3 | +18.1 |
| 14 | 977.4 | 1006.8 | +29.4 |
| 15 | 1022.3 | 1034.9 | +12.7 |
| 16 | 1127.0 | 1144.8 | +17.7 |
| 17 | 1136.0 | 1152.7 | +16.8 |
| 18 | 1164.0 | 1167.1 | +3.0 |
| 19 | 1301.0 | 1256.2 | -44.9 |
| 20 | 1321.0 | 1323.0 | +2.0 |
| 21 | 1403.6 | 1419.7 | +16.2 |
| 22 | 1491.9 | 1508.2 | +16.3 |
| 23 | 1609.2 | 1648.2 | +39.0 |
| 24 | 1620.5 | 1663.3 | +42.8 |
| 25 | 3207.0 | 3249.6 | +42.6 |
| 26 | 3224.1 | 3266.0 | +42.0 |
| 27 | 3240.5 | 3283.0 | +42.5 |
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: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 17:44:13 → 2026-09-25 17:52:08, 475 s, peak 1.88 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest