pyridine+CF3+CF3 C7H3F6N
B_1a0c9dbf4c · SMILES FC(F)(F)c1cccc(C(F)(F)F)n1 · InChIKey YPDVFTXBESQIPJ-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)
45 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 | 50.1 | 73.8 | +23.7 |
| 2 | 57.1 | 75.5 | +18.4 |
| 3 | 111.5 | 125.7 | +14.1 |
| 4 | 120.0 | 127.7 | +7.7 |
| 5 | 142.3 | 155.9 | +13.6 |
| 6 | 232.5 | 240.4 | +7.9 |
| 7 | 298.0 | 304.0 | +6.0 |
| 8 | 300.1 | 305.9 | +5.7 |
| 9 | 339.5 | 346.7 | +7.2 |
| 10 | 347.4 | 349.8 | +2.4 |
| 11 | 380.4 | 385.0 | +4.6 |
| 12 | 444.8 | 449.7 | +4.9 |
| 13 | 463.2 | 472.3 | +9.1 |
| 14 | 504.0 | 511.0 | +7.0 |
| 15 | 559.6 | 565.6 | +6.0 |
| 16 | 563.1 | 568.6 | +5.5 |
| 17 | 598.0 | 602.3 | +4.3 |
| 18 | 651.6 | 656.0 | +4.4 |
| 19 | 691.0 | 696.9 | +5.9 |
| 20 | 711.9 | 725.4 | +13.5 |
| 21 | 752.4 | 758.0 | +5.6 |
| 22 | 768.3 | 776.1 | +7.8 |
| 23 | 849.1 | 859.6 | +10.5 |
| 24 | 852.1 | 865.1 | +12.9 |
| 25 | 954.3 | 966.6 | +12.3 |
| 26 | 1016.9 | 1026.7 | +9.8 |
| 27 | 1018.9 | 1041.2 | +22.3 |
| 28 | 1114.6 | 1119.8 | +5.3 |
| 29 | 1119.3 | 1128.4 | +9.1 |
| 30 | 1152.0 | 1163.8 | +11.8 |
| 31 | 1196.0 | 1183.6 | -12.4 |
| 32 | 1219.0 | 1243.1 | +24.1 |
| 33 | 1222.7 | 1245.0 | +22.3 |
| 34 | 1225.5 | 1245.6 | +20.0 |
| 35 | 1227.6 | 1246.5 | +18.9 |
| 36 | 1303.3 | 1292.4 | -10.9 |
| 37 | 1358.5 | 1358.3 | -0.3 |
| 38 | 1378.8 | 1404.9 | +26.0 |
| 39 | 1485.7 | 1513.0 | +27.3 |
| 40 | 1511.3 | 1532.0 | +20.7 |
| 41 | 1645.6 | 1686.6 | +41.1 |
| 42 | 1651.9 | 1687.9 | +36.1 |
| 43 | 3211.9 | 3253.4 | +41.6 |
| 44 | 3246.0 | 3288.5 | +42.5 |
| 45 | 3248.0 | 3290.6 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 39 cm⁻¹; wb97x max |Δω| 17 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-hel1-18, 2026-09-28 03:21:13 → 2026-09-28 03:55:02, 2029 s, peak 3.66 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest