benzene+OH+Cl C6H5ClO
B_22bfadfa55 · SMILES Oc1cccc(Cl)c1 · InChIKey HORNXRXVQWOLPJ-UHFFFAOYSA-N
Cheap level done
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 | 184.1 | 203.1 | +19.0 |
| 2 | 234.3 | 246.9 | +12.6 |
| 3 | 247.6 | 256.7 | +9.1 |
| 4 | 360.4 | 412.0 | +51.6 |
| 5 | 407.6 | 429.4 | +21.9 |
| 6 | 447.7 | 458.6 | +10.9 |
| 7 | 451.3 | 467.6 | +16.3 |
| 8 | 535.6 | 539.6 | +3.9 |
| 9 | 581.8 | 603.6 | +21.8 |
| 10 | 686.0 | 703.8 | +17.8 |
| 11 | 698.5 | 705.2 | +6.7 |
| 12 | 783.9 | 804.1 | +20.3 |
| 13 | 832.5 | 863.4 | +30.9 |
| 14 | 883.4 | 910.5 | +27.1 |
| 15 | 901.9 | 914.1 | +12.3 |
| 16 | 970.7 | 1005.6 | +34.9 |
| 17 | 1011.9 | 1019.9 | +8.0 |
| 18 | 1097.6 | 1107.5 | +9.9 |
| 19 | 1120.7 | 1132.6 | +11.9 |
| 20 | 1192.5 | 1188.3 | -4.2 |
| 21 | 1212.2 | 1225.2 | +12.9 |
| 22 | 1298.3 | 1310.3 | +11.9 |
| 23 | 1352.7 | 1337.0 | -15.6 |
| 24 | 1366.8 | 1363.0 | -3.9 |
| 25 | 1491.6 | 1509.3 | +17.7 |
| 26 | 1538.3 | 1555.4 | +17.1 |
| 27 | 1644.9 | 1682.1 | +37.2 |
| 28 | 1662.6 | 1697.6 | +35.0 |
| 29 | 3197.3 | 3240.1 | +42.8 |
| 30 | 3198.7 | 3242.2 | +43.6 |
| 31 | 3224.6 | 3267.1 | +42.5 |
| 32 | 3233.2 | 3275.3 | +42.2 |
| 33 | 3750.4 | 3789.5 | +39.1 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 16:13:40 → 2026-10-05 16:27:06, 806 s, peak 1.77 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest