pyridine+CF3+CONH2 C7H5F3N2O
B_128d17d28c · SMILES NC(=O)c1cncc(C(F)(F)F)c1 · InChIKey ZWPCLQQKRKZJAH-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)
48 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 | 34.7 | 62.3 | +27.6 |
| 2 | 56.4 | 88.2 | +31.8 |
| 3 | 114.9 | 129.5 | +14.6 |
| 4 | 127.6 | 138.3 | +10.7 |
| 5 | 166.8 | 184.8 | +18.0 |
| 6 | 236.9 | 246.6 | +9.6 |
| 7 | 303.1 | 308.0 | +4.9 |
| 8 | 313.7 | 324.5 | +10.8 |
| 9 | 369.6 | 374.6 | +5.0 |
| 10 | 400.0 | 408.1 | +8.1 |
| 11 | 403.4 | 417.8 | +14.5 |
| 12 | 425.9 | 441.7 | +15.8 |
| 13 | 477.1 | 485.9 | +8.9 |
| 14 | 514.4 | 522.5 | +8.2 |
| 15 | 566.0 | 581.0 | +15.1 |
| 16 | 584.8 | 590.9 | +6.1 |
| 17 | 615.7 | 626.5 | +10.8 |
| 18 | 635.8 | 646.0 | +10.2 |
| 19 | 664.9 | 671.9 | +7.0 |
| 20 | 727.4 | 737.9 | +10.5 |
| 21 | 735.1 | 743.2 | +8.1 |
| 22 | 773.3 | 789.5 | +16.2 |
| 23 | 877.5 | 887.9 | +10.4 |
| 24 | 935.4 | 956.6 | +21.2 |
| 25 | 964.8 | 985.3 | +20.5 |
| 26 | 1001.0 | 1023.6 | +22.6 |
| 27 | 1042.5 | 1049.7 | +7.1 |
| 28 | 1101.1 | 1117.4 | +16.3 |
| 29 | 1112.0 | 1124.0 | +12.0 |
| 30 | 1156.5 | 1169.1 | +12.6 |
| 31 | 1191.3 | 1205.0 | +13.7 |
| 32 | 1197.0 | 1221.0 | +23.9 |
| 33 | 1229.2 | 1236.1 | +6.8 |
| 34 | 1309.7 | 1275.9 | -33.7 |
| 35 | 1325.3 | 1339.8 | +14.5 |
| 36 | 1366.9 | 1372.9 | +6.0 |
| 37 | 1392.6 | 1421.4 | +28.7 |
| 38 | 1479.2 | 1500.1 | +20.9 |
| 39 | 1489.6 | 1509.5 | +19.9 |
| 40 | 1628.3 | 1666.5 | +38.2 |
| 41 | 1649.0 | 1668.3 | +19.2 |
| 42 | 1659.7 | 1700.2 | +40.5 |
| 43 | 1794.4 | 1826.4 | +32.0 |
| 44 | 3200.8 | 3243.9 | +43.1 |
| 45 | 3214.5 | 3257.3 | +42.8 |
| 46 | 3217.3 | 3262.1 | +44.7 |
| 47 | 3577.9 | 3625.7 | +47.8 |
| 48 | 3695.7 | 3744.1 | +48.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 15 cm⁻¹; wb97x max |Δω| 8 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-hel1-21, 2026-09-26 12:09:28 → 2026-09-26 12:46:44, 2235 s, peak 3.73 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest