pyridine+COOH+CF3 C7H4F3NO2
B_12bea1a68e · SMILES O=C(O)c1cncc(C(F)(F)F)c1 · InChIKey RKFDCELCLIZRRH-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 | 32.3 | 61.4 | +29.0 |
| 2 | 53.2 | 92.1 | +38.8 |
| 3 | 121.2 | 133.3 | +12.2 |
| 4 | 124.5 | 136.7 | +12.3 |
| 5 | 170.6 | 191.8 | +21.2 |
| 6 | 235.7 | 245.8 | +10.1 |
| 7 | 301.2 | 307.1 | +5.9 |
| 8 | 315.3 | 325.8 | +10.6 |
| 9 | 372.7 | 377.5 | +4.8 |
| 10 | 412.0 | 417.9 | +5.9 |
| 11 | 427.2 | 443.1 | +15.9 |
| 12 | 479.3 | 488.5 | +9.2 |
| 13 | 510.8 | 517.3 | +6.5 |
| 14 | 584.1 | 589.1 | +5.0 |
| 15 | 597.0 | 614.4 | +17.4 |
| 16 | 638.6 | 648.3 | +9.8 |
| 17 | 640.7 | 671.0 | +30.3 |
| 18 | 670.3 | 678.5 | +8.2 |
| 19 | 725.1 | 737.1 | +12.0 |
| 20 | 739.7 | 747.7 | +8.1 |
| 21 | 775.3 | 793.6 | +18.3 |
| 22 | 886.0 | 895.6 | +9.6 |
| 23 | 943.4 | 967.3 | +23.9 |
| 24 | 978.0 | 996.4 | +18.4 |
| 25 | 1003.3 | 1029.2 | +25.9 |
| 26 | 1043.0 | 1050.2 | +7.2 |
| 27 | 1110.8 | 1121.2 | +10.4 |
| 28 | 1124.8 | 1139.5 | +14.7 |
| 29 | 1193.2 | 1205.6 | +12.4 |
| 30 | 1196.0 | 1221.2 | +25.3 |
| 31 | 1210.1 | 1233.3 | +23.2 |
| 32 | 1232.3 | 1246.1 | +13.8 |
| 33 | 1315.3 | 1281.3 | -34.0 |
| 34 | 1332.8 | 1344.7 | +12.0 |
| 35 | 1366.1 | 1377.4 | +11.3 |
| 36 | 1403.3 | 1427.5 | +24.1 |
| 37 | 1482.4 | 1503.1 | +20.7 |
| 38 | 1493.5 | 1513.0 | +19.5 |
| 39 | 1631.7 | 1670.6 | +38.9 |
| 40 | 1660.5 | 1700.3 | +39.8 |
| 41 | 1830.7 | 1866.3 | +35.6 |
| 42 | 3199.6 | 3242.6 | +43.0 |
| 43 | 3211.8 | 3254.3 | +42.6 |
| 44 | 3246.0 | 3288.7 | +42.7 |
| 45 | 3695.8 | 3735.0 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 18 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-27 04:00:10 → 2026-09-27 04:29:36, 1766 s, peak 3.41 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest