pyridine+CH3+F C6H6FN
B_0617e12945 · SMILES Cc1cccc(F)n1 · InChIKey UDMNVTJFUISBFD-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)
36 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 | -78.5 | 115.5 | +194.0 |
| 2 | 198.3 | 214.2 | +15.9 |
| 3 | 234.8 | 249.4 | +14.6 |
| 4 | 305.5 | 313.4 | +7.9 |
| 5 | 453.8 | 465.2 | +11.4 |
| 6 | 472.4 | 479.4 | +7.0 |
| 7 | 551.2 | 556.0 | +4.8 |
| 8 | 559.2 | 563.1 | +3.9 |
| 9 | 610.6 | 629.0 | +18.4 |
| 10 | 738.0 | 744.3 | +6.3 |
| 11 | 738.4 | 756.5 | +18.1 |
| 12 | 799.3 | 817.2 | +18.0 |
| 13 | 890.2 | 913.1 | +22.9 |
| 14 | 964.9 | 974.8 | +9.9 |
| 15 | 991.0 | 1017.7 | +26.8 |
| 16 | 1006.9 | 1017.9 | +11.0 |
| 17 | 1038.2 | 1047.1 | +8.9 |
| 18 | 1070.0 | 1084.5 | +14.5 |
| 19 | 1111.4 | 1119.3 | +8.0 |
| 20 | 1184.5 | 1180.2 | -4.4 |
| 21 | 1263.0 | 1274.4 | +11.4 |
| 22 | 1326.8 | 1298.3 | -28.4 |
| 23 | 1333.9 | 1340.0 | +6.1 |
| 24 | 1432.6 | 1447.3 | +14.7 |
| 25 | 1471.3 | 1490.7 | +19.4 |
| 26 | 1502.4 | 1522.1 | +19.7 |
| 27 | 1515.4 | 1523.4 | +8.0 |
| 28 | 1521.5 | 1535.6 | +14.0 |
| 29 | 1637.6 | 1673.1 | +35.5 |
| 30 | 1658.2 | 1696.3 | +38.1 |
| 31 | 3050.9 | 3086.1 | +35.1 |
| 32 | 3102.6 | 3152.2 | +49.6 |
| 33 | 3161.5 | 3206.9 | +45.5 |
| 34 | 3195.9 | 3238.8 | +42.9 |
| 35 | 3211.6 | 3254.5 | +43.0 |
| 36 | 3236.0 | 3278.6 | +42.6 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 132 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, 2026-09-25 19:46:56 → 2026-09-25 19:58:54, 718 s, peak 2.1 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest