benzene+OH+CF3 C7H5F3O
B_16769b963f · SMILES Oc1ccccc1C(F)(F)F · InChIKey ZOQOPXVJANRGJZ-UHFFFAOYSA-N
Cheap level done analytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
42 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 | 37.9 | 66.2 | +28.3 |
| 2 | 114.0 | 131.7 | +17.7 |
| 3 | 183.5 | 186.8 | +3.3 |
| 4 | 218.0 | 229.3 | +11.3 |
| 5 | 318.8 | 322.4 | +3.6 |
| 6 | 345.0 | 350.2 | +5.3 |
| 7 | 345.7 | 359.2 | +13.5 |
| 8 | 363.6 | 428.0 | +64.4 |
| 9 | 468.5 | 478.6 | +10.1 |
| 10 | 470.5 | 479.1 | +8.6 |
| 11 | 533.8 | 544.9 | +11.0 |
| 12 | 556.0 | 560.3 | +4.3 |
| 13 | 585.0 | 589.9 | +4.9 |
| 14 | 601.7 | 611.8 | +10.1 |
| 15 | 657.6 | 662.4 | +4.7 |
| 16 | 748.2 | 767.1 | +18.9 |
| 17 | 760.9 | 770.2 | +9.4 |
| 18 | 767.2 | 780.5 | +13.3 |
| 19 | 853.1 | 859.1 | +6.0 |
| 20 | 854.8 | 879.6 | +24.9 |
| 21 | 953.3 | 984.1 | +30.9 |
| 22 | 980.6 | 1011.8 | +31.2 |
| 23 | 1060.2 | 1070.2 | +10.0 |
| 24 | 1080.2 | 1089.0 | +8.8 |
| 25 | 1138.9 | 1149.9 | +11.0 |
| 26 | 1194.0 | 1187.3 | -6.7 |
| 27 | 1196.5 | 1215.3 | +18.8 |
| 28 | 1197.9 | 1221.6 | +23.7 |
| 29 | 1214.4 | 1226.8 | +12.4 |
| 30 | 1311.5 | 1316.4 | +4.9 |
| 31 | 1334.6 | 1342.8 | +8.2 |
| 32 | 1350.9 | 1366.8 | +15.9 |
| 33 | 1381.3 | 1373.6 | -7.6 |
| 34 | 1508.2 | 1523.4 | +15.2 |
| 35 | 1556.7 | 1573.7 | +16.9 |
| 36 | 1658.8 | 1692.9 | +34.1 |
| 37 | 1673.0 | 1710.8 | +37.8 |
| 38 | 3171.6 | 3215.3 | +43.7 |
| 39 | 3198.2 | 3240.8 | +42.7 |
| 40 | 3214.3 | 3256.6 | +42.3 |
| 41 | 3234.7 | 3277.8 | +43.1 |
| 42 | 3749.7 | 3789.1 | +39.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 10 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-16, 2026-09-28 00:01:44 → 2026-09-28 00:23:41, 1317 s, peak 2.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest