pyridine+Cl+CN C6H3ClN2
B_145d007627 · SMILES N#Cc1ccc(Cl)nc1 · InChIKey ORIQLMBUPMABDV-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)
30 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 | 85.0 | 102.9 | +17.9 |
| 2 | 141.9 | 164.9 | +23.0 |
| 3 | 232.3 | 258.3 | +26.0 |
| 4 | 314.1 | 326.5 | +12.4 |
| 5 | 362.4 | 366.9 | +4.5 |
| 6 | 416.3 | 428.6 | +12.3 |
| 7 | 458.0 | 476.5 | +18.5 |
| 8 | 555.3 | 571.6 | +16.3 |
| 9 | 574.7 | 590.1 | +15.5 |
| 10 | 593.1 | 601.2 | +8.1 |
| 11 | 649.3 | 656.7 | +7.4 |
| 12 | 750.5 | 772.0 | +21.5 |
| 13 | 819.0 | 830.2 | +11.2 |
| 14 | 852.8 | 874.5 | +21.8 |
| 15 | 955.8 | 973.5 | +17.7 |
| 16 | 990.9 | 1019.1 | +28.2 |
| 17 | 1038.0 | 1048.4 | +10.4 |
| 18 | 1132.6 | 1149.5 | +16.8 |
| 19 | 1172.6 | 1176.2 | +3.6 |
| 20 | 1237.6 | 1253.0 | +15.3 |
| 21 | 1302.3 | 1264.3 | -37.9 |
| 22 | 1330.7 | 1332.8 | +2.1 |
| 23 | 1410.3 | 1426.0 | +15.8 |
| 24 | 1505.0 | 1523.5 | +18.5 |
| 25 | 1594.4 | 1631.9 | +37.5 |
| 26 | 1639.8 | 1682.6 | +42.8 |
| 27 | 2353.3 | 2393.6 | +40.3 |
| 28 | 3205.2 | 3247.0 | +41.8 |
| 29 | 3222.4 | 3263.7 | +41.2 |
| 30 | 3244.1 | 3286.0 | +41.9 |
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-hel1-18, 2026-09-27 08:43:35 → 2026-09-27 08:54:32, 657 s, peak 1.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest