benzene+CF3+CF3 C8H4F6
B_0e479d2c02 · SMILES FC(F)(F)c1cccc(C(F)(F)F)c1 · InChIKey SJBBXFLOLUTGCW-UHFFFAOYSA-N
Cheap level done
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 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 | 32.7 | 60.2 | +27.5 |
| 2 | 34.8 | 65.7 | +30.9 |
| 3 | 112.9 | 125.5 | +12.6 |
| 4 | 124.1 | 130.0 | +5.9 |
| 5 | 146.1 | 160.0 | +14.0 |
| 6 | 235.4 | 241.1 | +5.6 |
| 7 | 279.7 | 283.1 | +3.3 |
| 8 | 308.0 | 315.5 | +7.5 |
| 9 | 343.3 | 350.4 | +7.1 |
| 10 | 352.3 | 354.6 | +2.3 |
| 11 | 389.6 | 393.7 | +4.1 |
| 12 | 434.5 | 438.4 | +3.9 |
| 13 | 458.4 | 466.2 | +7.8 |
| 14 | 498.8 | 505.6 | +6.8 |
| 15 | 563.5 | 569.3 | +5.9 |
| 16 | 564.6 | 571.1 | +6.5 |
| 17 | 591.3 | 595.2 | +4.0 |
| 18 | 658.4 | 662.3 | +3.9 |
| 19 | 675.7 | 682.7 | +6.9 |
| 20 | 677.9 | 688.2 | +10.2 |
| 21 | 715.0 | 724.7 | +9.7 |
| 22 | 750.4 | 756.3 | +5.9 |
| 23 | 824.8 | 839.8 | +15.0 |
| 24 | 843.1 | 850.2 | +7.1 |
| 25 | 937.6 | 954.6 | +17.0 |
| 26 | 947.0 | 968.9 | +21.9 |
| 27 | 993.4 | 1021.7 | +28.3 |
| 28 | 1019.0 | 1026.3 | +7.2 |
| 29 | 1094.4 | 1105.2 | +10.8 |
| 30 | 1105.2 | 1111.2 | +6.0 |
| 31 | 1127.1 | 1132.5 | +5.5 |
| 32 | 1189.9 | 1200.8 | +11.0 |
| 33 | 1194.0 | 1215.9 | +21.9 |
| 34 | 1209.7 | 1219.1 | +9.3 |
| 35 | 1217.0 | 1232.5 | +15.4 |
| 36 | 1222.6 | 1242.6 | +20.0 |
| 37 | 1299.6 | 1312.0 | +12.4 |
| 38 | 1341.9 | 1338.9 | -3.0 |
| 39 | 1371.0 | 1353.3 | -17.6 |
| 40 | 1373.9 | 1399.2 | +25.3 |
| 41 | 1492.2 | 1512.2 | +20.0 |
| 42 | 1539.8 | 1556.2 | +16.3 |
| 43 | 1657.0 | 1691.0 | +34.0 |
| 44 | 1676.3 | 1714.7 | +38.4 |
| 45 | 3205.2 | 3247.1 | +41.9 |
| 46 | 3221.7 | 3264.1 | +42.4 |
| 47 | 3227.6 | 3269.9 | +42.3 |
| 48 | 3242.6 | 3285.7 | +43.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 20 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-27 16:00:34 → 2026-09-27 16:38:33, 2279 s, peak 3.86 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest