pyridine+NH2+Cl C5H5ClN2
B_0a78be78f8 · SMILES Nc1cncc(Cl)c1 · InChIKey ZHMASVAJFJFFLS-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)
33 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 | 183.8 | 202.0 | +18.2 |
| 2 | 222.8 | 235.5 | +12.7 |
| 3 | 239.9 | 249.7 | +9.8 |
| 4 | 301.4 | 326.1 | +24.7 |
| 5 | 401.6 | 408.9 | +7.3 |
| 6 | 424.7 | 432.6 | +7.9 |
| 7 | 463.9 | 479.2 | +15.3 |
| 8 | 543.1 | 552.9 | +9.8 |
| 9 | 556.5 | 572.7 | +16.2 |
| 10 | 606.1 | 623.5 | +17.4 |
| 11 | 692.4 | 700.8 | +8.4 |
| 12 | 711.8 | 723.1 | +11.3 |
| 13 | 865.0 | 885.1 | +20.1 |
| 14 | 885.9 | 909.1 | +23.3 |
| 15 | 917.1 | 935.1 | +18.0 |
| 16 | 919.8 | 941.9 | +22.1 |
| 17 | 1024.8 | 1032.5 | +7.7 |
| 18 | 1105.5 | 1118.7 | +13.2 |
| 19 | 1131.3 | 1140.9 | +9.6 |
| 20 | 1208.1 | 1216.7 | +8.6 |
| 21 | 1314.8 | 1271.6 | -43.2 |
| 22 | 1318.6 | 1325.7 | +7.1 |
| 23 | 1368.2 | 1371.0 | +2.8 |
| 24 | 1490.0 | 1507.9 | +17.9 |
| 25 | 1504.1 | 1522.2 | +18.2 |
| 26 | 1609.2 | 1648.2 | +39.0 |
| 27 | 1643.6 | 1678.7 | +35.1 |
| 28 | 1694.0 | 1715.4 | +21.5 |
| 29 | 3155.2 | 3200.1 | +44.9 |
| 30 | 3206.1 | 3249.3 | +43.2 |
| 31 | 3208.8 | 3252.1 | +43.3 |
| 32 | 3558.4 | 3605.8 | +47.5 |
| 33 | 3657.3 | 3706.6 | +49.2 |
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: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 18:28:37 → 2026-09-25 18:40:04, 686 s, peak 2.07 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest