pyridine+Cl+COOH C6H4ClNO2
B_18fc3f38a8 · SMILES O=C(O)c1ccc(Cl)cn1 · InChIKey GJLOKYIYZIOIPN-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)
36 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 | 50.8 | 88.7 | +37.9 |
| 2 | 84.6 | 100.5 | +15.9 |
| 3 | 173.7 | 186.2 | +12.5 |
| 4 | 272.6 | 291.8 | +19.2 |
| 5 | 304.6 | 312.5 | +7.9 |
| 6 | 321.1 | 327.2 | +6.1 |
| 7 | 417.2 | 432.3 | +15.1 |
| 8 | 477.9 | 497.2 | +19.3 |
| 9 | 495.8 | 503.4 | +7.6 |
| 10 | 518.8 | 526.1 | +7.3 |
| 11 | 607.4 | 644.3 | +36.9 |
| 12 | 640.3 | 646.0 | +5.7 |
| 13 | 685.2 | 697.8 | +12.6 |
| 14 | 716.7 | 739.5 | +22.9 |
| 15 | 796.0 | 816.8 | +20.8 |
| 16 | 809.7 | 821.7 | +12.0 |
| 17 | 870.2 | 891.1 | +21.0 |
| 18 | 945.8 | 964.4 | +18.6 |
| 19 | 991.3 | 1018.5 | +27.2 |
| 20 | 1029.5 | 1040.4 | +10.9 |
| 21 | 1125.6 | 1143.1 | +17.5 |
| 22 | 1136.1 | 1153.4 | +17.3 |
| 23 | 1166.8 | 1168.5 | +1.7 |
| 24 | 1213.7 | 1242.3 | +28.6 |
| 25 | 1313.4 | 1271.7 | -41.7 |
| 26 | 1331.4 | 1333.5 | +2.1 |
| 27 | 1387.9 | 1410.6 | +22.8 |
| 28 | 1414.4 | 1429.6 | +15.1 |
| 29 | 1511.1 | 1531.7 | +20.5 |
| 30 | 1612.4 | 1648.0 | +35.6 |
| 31 | 1625.0 | 1670.0 | +45.0 |
| 32 | 1852.3 | 1888.2 | +36.0 |
| 33 | 3197.2 | 3240.1 | +42.9 |
| 34 | 3224.3 | 3266.3 | +41.9 |
| 35 | 3246.7 | 3290.0 | +43.3 |
| 36 | 3699.5 | 3739.1 | +39.6 |
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: 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 00:58:16 → 2026-09-28 01:18:08, 1192 s, peak 2.58 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest