pyridine+CH3+CF3 C7H6F3N
B_0e50d7b85c · SMILES Cc1cnccc1C(F)(F)F · InChIKey GXYZZENAXLRKRI-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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 | -37.1 | -66.8 | -29.7 |
| 2 | 111.3 | 87.1 | -24.2 |
| 3 | 122.3 | 139.9 | +17.6 |
| 4 | 199.1 | 201.2 | +2.0 |
| 5 | 215.8 | 218.9 | +3.1 |
| 6 | 313.3 | 315.0 | +1.7 |
| 7 | 337.7 | 338.4 | +0.6 |
| 8 | 338.4 | 347.4 | +9.0 |
| 9 | 435.5 | 439.7 | +4.2 |
| 10 | 441.5 | 454.7 | +13.2 |
| 11 | 509.9 | 517.7 | +7.8 |
| 12 | 554.5 | 560.8 | +6.4 |
| 13 | 595.8 | 600.3 | +4.5 |
| 14 | 624.5 | 635.6 | +11.2 |
| 15 | 666.6 | 672.2 | +5.6 |
| 16 | 762.7 | 769.5 | +6.8 |
| 17 | 766.3 | 781.8 | +15.5 |
| 18 | 834.1 | 842.6 | +8.5 |
| 19 | 859.0 | 876.5 | +17.5 |
| 20 | 947.1 | 969.7 | +22.6 |
| 21 | 987.6 | 1018.0 | +30.4 |
| 22 | 1032.8 | 1031.8 | -0.9 |
| 23 | 1075.8 | 1078.3 | +2.5 |
| 24 | 1078.2 | 1087.5 | +9.2 |
| 25 | 1098.8 | 1107.3 | +8.5 |
| 26 | 1183.0 | 1207.8 | +24.7 |
| 27 | 1193.8 | 1210.4 | +16.6 |
| 28 | 1234.5 | 1233.3 | -1.2 |
| 29 | 1239.4 | 1251.5 | +12.1 |
| 30 | 1303.3 | 1272.5 | -30.8 |
| 31 | 1330.2 | 1352.6 | +22.4 |
| 32 | 1352.9 | 1366.7 | +13.9 |
| 33 | 1445.4 | 1452.7 | +7.3 |
| 34 | 1456.1 | 1468.7 | +12.6 |
| 35 | 1514.4 | 1513.3 | -1.1 |
| 36 | 1524.2 | 1530.9 | +6.7 |
| 37 | 1541.1 | 1560.2 | +19.1 |
| 38 | 1618.9 | 1657.7 | +38.8 |
| 39 | 1652.8 | 1693.9 | +41.2 |
| 40 | 3065.7 | 3100.0 | +34.3 |
| 41 | 3128.4 | 3178.0 | +49.6 |
| 42 | 3140.9 | 3188.5 | +47.5 |
| 43 | 3166.2 | 3210.3 | +44.1 |
| 44 | 3183.3 | 3226.3 | +42.9 |
| 45 | 3239.1 | 3282.5 | +43.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 16 cm⁻¹; wb97x max |Δω| 96 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-hel1-14, 2026-09-27 16:40:05 → 2026-09-27 17:09:39, 1774 s, peak 3.14 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest