pyridine+NH2+Cl C5H5ClN2
B_0ef083c41e · SMILES Nc1cccnc1Cl · InChIKey MEQBJJUWDCYIAB-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 | 143.4 | 158.6 | +15.2 |
| 2 | 266.5 | 275.8 | +9.3 |
| 3 | 276.6 | 293.6 | +17.1 |
| 4 | 344.0 | 366.9 | +22.9 |
| 5 | 387.4 | 395.0 | +7.6 |
| 6 | 458.4 | 470.8 | +12.4 |
| 7 | 463.6 | 474.6 | +11.0 |
| 8 | 537.7 | 552.8 | +15.1 |
| 9 | 568.7 | 575.9 | +7.2 |
| 10 | 582.8 | 595.4 | +12.7 |
| 11 | 692.7 | 700.8 | +8.1 |
| 12 | 742.4 | 763.5 | +21.1 |
| 13 | 809.7 | 823.4 | +13.7 |
| 14 | 851.1 | 862.4 | +11.3 |
| 15 | 912.0 | 939.1 | +27.1 |
| 16 | 967.3 | 997.9 | +30.5 |
| 17 | 1059.0 | 1072.0 | +13.0 |
| 18 | 1095.6 | 1108.3 | +12.6 |
| 19 | 1117.3 | 1134.4 | +17.1 |
| 20 | 1170.3 | 1167.9 | -2.4 |
| 21 | 1276.3 | 1278.5 | +2.1 |
| 22 | 1339.3 | 1312.5 | -26.7 |
| 23 | 1360.8 | 1369.1 | +8.3 |
| 24 | 1483.5 | 1504.5 | +21.0 |
| 25 | 1506.0 | 1525.5 | +19.6 |
| 26 | 1615.8 | 1652.1 | +36.3 |
| 27 | 1640.7 | 1671.5 | +30.9 |
| 28 | 1686.8 | 1711.2 | +24.4 |
| 29 | 3184.5 | 3228.0 | +43.5 |
| 30 | 3195.4 | 3238.6 | +43.2 |
| 31 | 3216.8 | 3259.7 | +42.9 |
| 32 | 3565.1 | 3613.2 | +48.1 |
| 33 | 3669.4 | 3718.9 | +49.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 2 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-hel1-21, 2026-09-26 05:10:35 → 2026-09-26 05:21:53, 677 s, peak 2.08 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest