benzene+OH C6H6O
B_3db4fe6829 · SMILES Oc1ccccc1 · InChIKey ISWSIDIOOBJBQZ-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 | 233.5 | 245.9 | +12.4 |
| 2 | 359.6 | 417.1 | +57.4 |
| 3 | 406.8 | 427.1 | +20.3 |
| 4 | 422.5 | 435.6 | +13.1 |
| 5 | 518.0 | 530.7 | +12.6 |
| 6 | 535.5 | 538.7 | +3.2 |
| 7 | 633.1 | 636.0 | +2.9 |
| 8 | 699.7 | 715.3 | +15.6 |
| 9 | 762.1 | 778.5 | +16.3 |
| 10 | 824.0 | 840.2 | +16.2 |
| 11 | 833.1 | 847.9 | +14.8 |
| 12 | 884.7 | 910.5 | +25.8 |
| 13 | 951.6 | 984.5 | +32.9 |
| 14 | 979.6 | 1009.9 | +30.3 |
| 15 | 1014.9 | 1021.6 | +6.6 |
| 16 | 1052.7 | 1060.8 | +8.1 |
| 17 | 1103.8 | 1111.4 | +7.7 |
| 18 | 1188.3 | 1179.0 | -9.3 |
| 19 | 1202.0 | 1201.1 | -0.9 |
| 20 | 1213.0 | 1229.3 | +16.3 |
| 21 | 1305.1 | 1317.8 | +12.8 |
| 22 | 1367.5 | 1342.8 | -24.7 |
| 23 | 1385.9 | 1388.5 | +2.6 |
| 24 | 1520.9 | 1533.6 | +12.7 |
| 25 | 1550.7 | 1564.0 | +13.3 |
| 26 | 1657.2 | 1691.5 | +34.4 |
| 27 | 1670.1 | 1704.2 | +34.0 |
| 28 | 3163.9 | 3208.2 | +44.3 |
| 29 | 3185.8 | 3228.8 | +43.0 |
| 30 | 3194.0 | 3237.1 | +43.1 |
| 31 | 3209.7 | 3252.4 | +42.7 |
| 32 | 3217.5 | 3260.2 | +42.7 |
| 33 | 3749.6 | 3789.2 | +39.6 |
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, 2026-10-06 00:25:01 → 2026-10-06 00:35:17, 616 s, peak 1.57 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest