benzene+F+CF3 C7H4F4
B_00d49961e3 · SMILES Fc1ccccc1C(F)(F)F · InChIKey BGVGHYOIWIALFF-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)
39 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 | 18.9 | 55.6 | +36.7 |
| 2 | 115.7 | 129.8 | +14.1 |
| 3 | 167.1 | 169.9 | +2.9 |
| 4 | 221.6 | 231.7 | +10.1 |
| 5 | 311.3 | 314.5 | +3.1 |
| 6 | 342.3 | 345.8 | +3.5 |
| 7 | 351.3 | 359.9 | +8.6 |
| 8 | 466.7 | 475.8 | +9.1 |
| 9 | 473.4 | 478.5 | +5.1 |
| 10 | 526.9 | 536.9 | +10.0 |
| 11 | 546.0 | 549.0 | +3.0 |
| 12 | 587.6 | 592.0 | +4.4 |
| 13 | 600.3 | 610.5 | +10.2 |
| 14 | 655.1 | 659.8 | +4.7 |
| 15 | 741.7 | 763.6 | +21.9 |
| 16 | 762.5 | 768.6 | +6.1 |
| 17 | 778.6 | 790.1 | +11.5 |
| 18 | 848.9 | 853.4 | +4.5 |
| 19 | 878.2 | 896.7 | +18.6 |
| 20 | 961.0 | 988.6 | +27.6 |
| 21 | 990.0 | 1020.1 | +30.1 |
| 22 | 1058.5 | 1067.1 | +8.6 |
| 23 | 1079.2 | 1086.4 | +7.3 |
| 24 | 1141.5 | 1148.1 | +6.6 |
| 25 | 1189.9 | 1184.0 | -5.9 |
| 26 | 1200.0 | 1223.1 | +23.1 |
| 27 | 1207.6 | 1225.1 | +17.6 |
| 28 | 1277.7 | 1284.2 | +6.5 |
| 29 | 1304.3 | 1307.7 | +3.4 |
| 30 | 1345.6 | 1330.7 | -15.0 |
| 31 | 1363.2 | 1370.5 | +7.3 |
| 32 | 1508.1 | 1522.2 | +14.1 |
| 33 | 1545.1 | 1562.5 | +17.4 |
| 34 | 1650.5 | 1685.4 | +34.9 |
| 35 | 1675.7 | 1713.0 | +37.3 |
| 36 | 3199.8 | 3241.9 | +42.1 |
| 37 | 3214.8 | 3256.8 | +42.0 |
| 38 | 3228.7 | 3270.5 | +41.8 |
| 39 | 3235.6 | 3278.5 | +42.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 19 cm⁻¹; wb97x max |Δω| 9 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 05:59:12 → 2026-09-25 06:20:15, 1262 s, peak 2.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest