benzene+F+F C6H4F2
B_15c7b83404 · SMILES Fc1cccc(F)c1 · InChIKey UEMGWPRHOOEKTA-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)
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 | 233.9 | 244.8 | +10.8 |
| 2 | 250.9 | 260.4 | +9.5 |
| 3 | 327.7 | 333.1 | +5.4 |
| 4 | 466.6 | 476.9 | +10.3 |
| 5 | 477.8 | 482.0 | +4.2 |
| 6 | 514.8 | 516.5 | +1.7 |
| 7 | 529.7 | 531.8 | +2.1 |
| 8 | 611.1 | 629.0 | +17.9 |
| 9 | 677.1 | 693.1 | +16.0 |
| 10 | 750.5 | 754.9 | +4.4 |
| 11 | 779.3 | 794.2 | +14.9 |
| 12 | 846.6 | 866.3 | +19.7 |
| 13 | 879.4 | 900.8 | +21.4 |
| 14 | 965.0 | 988.1 | +23.1 |
| 15 | 981.3 | 994.6 | +13.3 |
| 16 | 1023.0 | 1030.5 | +7.5 |
| 17 | 1098.8 | 1100.7 | +1.9 |
| 18 | 1159.9 | 1158.3 | -1.6 |
| 19 | 1194.7 | 1189.4 | -5.3 |
| 20 | 1300.8 | 1292.8 | -8.0 |
| 21 | 1329.1 | 1334.9 | +5.8 |
| 22 | 1366.1 | 1341.3 | -24.8 |
| 23 | 1502.2 | 1518.1 | +15.9 |
| 24 | 1540.4 | 1555.8 | +15.4 |
| 25 | 1665.4 | 1699.6 | +34.2 |
| 26 | 1667.5 | 1703.0 | +35.5 |
| 27 | 3204.3 | 3246.6 | +42.2 |
| 28 | 3230.1 | 3271.8 | +41.7 |
| 29 | 3234.0 | 3275.7 | +41.7 |
| 30 | 3246.1 | 3287.1 | +41.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-21, 2026-09-26 18:01:28 → 2026-09-26 18:09:59, 511 s, peak 1.84 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest