benzene+ C6H6
P3c_8448043181 · SMILES c1ccccc1 · InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
30 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 | 238.7 | 298.7 | +60.0 |
| 2 | 295.6 | 347.2 | +51.6 |
| 3 | 344.2 | 362.8 | +18.7 |
| 4 | 424.9 | 451.5 | +26.7 |
| 5 | 602.4 | 604.6 | +2.2 |
| 6 | 682.4 | 694.5 | +12.2 |
| 7 | 796.0 | 825.2 | +29.2 |
| 8 | 901.4 | 915.6 | +14.3 |
| 9 | 960.2 | 975.0 | +14.8 |
| 10 | 967.6 | 992.1 | +24.4 |
| 11 | 981.2 | 1011.1 | +29.9 |
| 12 | 1002.8 | 1018.5 | +15.6 |
| 13 | 1010.7 | 1022.1 | +11.4 |
| 14 | 1014.1 | 1046.0 | +31.9 |
| 15 | 1030.3 | 1055.4 | +25.1 |
| 16 | 1075.5 | 1081.4 | +5.9 |
| 17 | 1210.5 | 1209.8 | -0.7 |
| 18 | 1224.4 | 1227.6 | +3.3 |
| 19 | 1380.3 | 1397.4 | +17.1 |
| 20 | 1394.7 | 1402.1 | +7.4 |
| 21 | 1419.8 | 1419.5 | -0.3 |
| 22 | 1462.9 | 1468.6 | +5.7 |
| 23 | 1556.5 | 1567.3 | +10.7 |
| 24 | 1683.1 | 1713.4 | +30.3 |
| 25 | 3220.1 | 3257.3 | +37.3 |
| 26 | 3223.5 | 3260.8 | +37.3 |
| 27 | 3232.8 | 3268.4 | +35.6 |
| 28 | 3236.1 | 3273.8 | +37.7 |
| 29 | 3243.4 | 3281.6 | +38.2 |
| 30 | 3245.9 | 3284.1 | +38.2 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-13 21:25:28 → 2026-10-13 21:38:14, 766 s, peak 1.33 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest