benzene+F+ C6H5F
P3c_8b12a55d3a · SMILES Fc1ccccc1 · InChIKey PYLWMHQQBFSUBP-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 | 189.3 | 200.9 | +11.6 |
| 2 | 359.8 | 377.3 | +17.5 |
| 3 | 404.5 | 415.0 | +10.6 |
| 4 | 411.4 | 423.9 | +12.5 |
| 5 | 513.3 | 514.8 | +1.5 |
| 6 | 524.0 | 528.8 | +4.8 |
| 7 | 607.6 | 621.2 | +13.6 |
| 8 | 785.4 | 808.5 | +23.2 |
| 9 | 795.5 | 812.3 | +16.8 |
| 10 | 812.0 | 817.3 | +5.2 |
| 11 | 952.2 | 970.6 | +18.4 |
| 12 | 978.0 | 987.7 | +9.7 |
| 13 | 1000.0 | 1009.1 | +9.1 |
| 14 | 1005.3 | 1036.9 | +31.6 |
| 15 | 1015.7 | 1040.0 | +24.3 |
| 16 | 1090.5 | 1101.2 | +10.8 |
| 17 | 1161.8 | 1169.3 | +7.5 |
| 18 | 1199.4 | 1204.1 | +4.7 |
| 19 | 1307.2 | 1319.9 | +12.6 |
| 20 | 1372.3 | 1380.8 | +8.5 |
| 21 | 1407.3 | 1412.0 | +4.7 |
| 22 | 1413.6 | 1426.8 | +13.1 |
| 23 | 1498.3 | 1509.2 | +10.9 |
| 24 | 1546.3 | 1560.2 | +13.9 |
| 25 | 1681.8 | 1714.5 | +32.7 |
| 26 | 3226.9 | 3263.9 | +37.1 |
| 27 | 3236.4 | 3274.2 | +37.8 |
| 28 | 3238.2 | 3275.8 | +37.6 |
| 29 | 3245.9 | 3283.9 | +38.0 |
| 30 | 3247.5 | 3285.8 | +38.3 |
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 21:38:14 → 2026-10-13 21:54:12, 958 s, peak 1.47 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest