pyridine+Cl+CHO C6H4ClNO
B_1c876480c2 · SMILES O=Cc1ccc(Cl)cn1 · InChIKey YYLBDBOSXXSZQQ-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 | 85.1 | 101.8 | +16.7 |
| 2 | 174.8 | 192.8 | +18.0 |
| 3 | 181.5 | 209.5 | +28.0 |
| 4 | 301.4 | 311.1 | +9.7 |
| 5 | 311.7 | 327.2 | +15.5 |
| 6 | 375.4 | 381.4 | +5.9 |
| 7 | 433.1 | 447.0 | +14.0 |
| 8 | 494.3 | 512.2 | +17.9 |
| 9 | 550.3 | 557.0 | +6.7 |
| 10 | 638.6 | 645.4 | +6.7 |
| 11 | 718.3 | 728.3 | +10.0 |
| 12 | 744.8 | 764.2 | +19.4 |
| 13 | 854.8 | 867.4 | +12.5 |
| 14 | 859.8 | 875.8 | +16.0 |
| 15 | 941.4 | 970.9 | +29.5 |
| 16 | 997.2 | 1019.6 | +22.4 |
| 17 | 1030.4 | 1042.0 | +11.6 |
| 18 | 1035.1 | 1057.0 | +21.8 |
| 19 | 1124.4 | 1145.5 | +21.2 |
| 20 | 1146.6 | 1150.2 | +3.6 |
| 21 | 1246.3 | 1238.6 | -7.6 |
| 22 | 1313.8 | 1307.5 | -6.4 |
| 23 | 1328.7 | 1323.5 | -5.2 |
| 24 | 1400.7 | 1412.0 | +11.3 |
| 25 | 1421.8 | 1438.2 | +16.4 |
| 26 | 1507.5 | 1528.7 | +21.2 |
| 27 | 1613.7 | 1649.6 | +35.9 |
| 28 | 1621.1 | 1667.8 | +46.7 |
| 29 | 1807.3 | 1841.7 | +34.4 |
| 30 | 2971.8 | 3021.1 | +49.3 |
| 31 | 3199.7 | 3242.7 | +43.0 |
| 32 | 3221.1 | 3263.1 | +42.0 |
| 33 | 3233.7 | 3276.2 | +42.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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 08:14:23 → 2026-09-28 08:29:20, 897 s, peak 2.2 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest