benzene+F+SH C6H5FS
B_2b54e8cd12 · SMILES Fc1cccc(S)c1 · InChIKey ZDEUGINAVLMAET-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 | 103.0 | 192.5 | +89.6 |
| 2 | 182.4 | 218.7 | +36.3 |
| 3 | 233.4 | 244.6 | +11.2 |
| 4 | 237.7 | 249.8 | +12.1 |
| 5 | 395.7 | 402.0 | +6.3 |
| 6 | 443.1 | 450.4 | +7.3 |
| 7 | 450.8 | 466.3 | +15.5 |
| 8 | 525.7 | 529.2 | +3.5 |
| 9 | 576.3 | 595.4 | +19.1 |
| 10 | 684.5 | 699.8 | +15.2 |
| 11 | 692.7 | 701.1 | +8.5 |
| 12 | 783.2 | 803.6 | +20.4 |
| 13 | 848.3 | 874.0 | +25.7 |
| 14 | 881.9 | 908.8 | +26.9 |
| 15 | 898.6 | 911.2 | +12.6 |
| 16 | 948.4 | 977.4 | +29.1 |
| 17 | 969.0 | 1004.3 | +35.3 |
| 18 | 1017.6 | 1026.2 | +8.6 |
| 19 | 1101.2 | 1111.0 | +9.7 |
| 20 | 1126.0 | 1136.8 | +10.8 |
| 21 | 1196.4 | 1195.4 | -1.0 |
| 22 | 1271.5 | 1272.9 | +1.4 |
| 23 | 1315.1 | 1306.6 | -8.5 |
| 24 | 1358.4 | 1339.4 | -19.0 |
| 25 | 1479.3 | 1495.5 | +16.2 |
| 26 | 1527.5 | 1543.2 | +15.7 |
| 27 | 1644.6 | 1679.1 | +34.5 |
| 28 | 1655.0 | 1692.7 | +37.7 |
| 29 | 2697.1 | 2741.5 | +44.4 |
| 30 | 3194.9 | 3237.9 | +42.9 |
| 31 | 3209.8 | 3252.7 | +42.9 |
| 32 | 3218.4 | 3261.4 | +43.0 |
| 33 | 3231.5 | 3273.6 | +42.1 |
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 22:08:03 → 2026-10-05 22:21:38, 815 s, peak 1.77 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest