thiophene+CF3 C5H3F3S
B_2804096c51 · SMILES FC(F)(F)c1ccsc1 · InChIKey CORHGUPIEQAJDV-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 | 13.3 | 63.6 | +50.3 |
| 2 | 133.4 | 149.7 | +16.3 |
| 3 | 176.8 | 186.0 | +9.2 |
| 4 | 333.6 | 336.6 | +3.0 |
| 5 | 363.1 | 372.5 | +9.4 |
| 6 | 400.2 | 405.2 | +5.1 |
| 7 | 458.6 | 475.1 | +16.5 |
| 8 | 531.6 | 538.8 | +7.2 |
| 9 | 571.5 | 577.3 | +5.9 |
| 10 | 631.3 | 638.0 | +6.7 |
| 11 | 674.1 | 683.1 | +9.0 |
| 12 | 701.6 | 722.5 | +20.9 |
| 13 | 717.7 | 724.2 | +6.5 |
| 14 | 814.5 | 837.6 | +23.1 |
| 15 | 821.7 | 845.4 | +23.8 |
| 16 | 868.2 | 880.4 | +12.2 |
| 17 | 891.2 | 916.8 | +25.6 |
| 18 | 919.6 | 930.0 | +10.4 |
| 19 | 1095.5 | 1103.5 | +8.0 |
| 20 | 1122.9 | 1124.0 | +1.0 |
| 21 | 1184.6 | 1209.8 | +25.1 |
| 22 | 1204.4 | 1223.6 | +19.3 |
| 23 | 1241.7 | 1254.8 | +13.1 |
| 24 | 1320.3 | 1339.1 | +18.8 |
| 25 | 1443.0 | 1472.6 | +29.6 |
| 26 | 1487.9 | 1509.5 | +21.7 |
| 27 | 1611.2 | 1645.2 | +34.0 |
| 28 | 3237.4 | 3279.1 | +41.7 |
| 29 | 3275.8 | 3317.6 | +41.8 |
| 30 | 3288.0 | 3330.1 | +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 23:28:27 → 2026-10-05 23:42:37, 850 s, peak 1.81 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest