pyridine+CF3+vinyl C8H6F3N
B_1814483b4f · SMILES C=Cc1ccnc(C(F)(F)F)c1 · InChIKey PGDDDGIAINLRNO-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 | 29.8 | 58.9 | +29.1 |
| 2 | 37.3 | 88.5 | +51.3 |
| 3 | 124.4 | 136.2 | +11.8 |
| 4 | 147.0 | 155.0 | +8.0 |
| 5 | 206.2 | 208.8 | +2.7 |
| 6 | 256.6 | 265.9 | +9.3 |
| 7 | 307.0 | 311.3 | +4.2 |
| 8 | 312.8 | 319.3 | +6.5 |
| 9 | 389.5 | 393.7 | +4.3 |
| 10 | 442.9 | 452.0 | +9.2 |
| 11 | 466.7 | 470.9 | +4.2 |
| 12 | 496.2 | 501.5 | +5.3 |
| 13 | 563.3 | 567.9 | +4.6 |
| 14 | 589.0 | 593.5 | +4.5 |
| 15 | 590.2 | 594.5 | +4.3 |
| 16 | 692.3 | 697.8 | +5.5 |
| 17 | 740.3 | 746.3 | +6.0 |
| 18 | 761.9 | 768.4 | +6.5 |
| 19 | 775.6 | 787.9 | +12.3 |
| 20 | 871.1 | 880.0 | +8.9 |
| 21 | 880.6 | 890.8 | +10.2 |
| 22 | 932.1 | 946.2 | +14.0 |
| 23 | 949.5 | 977.9 | +28.4 |
| 24 | 987.5 | 1009.3 | +21.7 |
| 25 | 1014.1 | 1024.9 | +10.8 |
| 26 | 1035.6 | 1051.5 | +16.0 |
| 27 | 1059.7 | 1062.2 | +2.5 |
| 28 | 1112.7 | 1119.2 | +6.5 |
| 29 | 1157.9 | 1161.5 | +3.6 |
| 30 | 1212.8 | 1232.3 | +19.5 |
| 31 | 1215.2 | 1236.8 | +21.7 |
| 32 | 1232.5 | 1240.4 | +7.9 |
| 33 | 1306.4 | 1275.2 | -31.2 |
| 34 | 1333.9 | 1340.0 | +6.1 |
| 35 | 1357.2 | 1365.2 | +8.0 |
| 36 | 1363.6 | 1382.0 | +18.3 |
| 37 | 1444.4 | 1457.5 | +13.1 |
| 38 | 1487.4 | 1499.8 | +12.4 |
| 39 | 1530.8 | 1551.6 | +20.8 |
| 40 | 1612.5 | 1650.5 | +38.0 |
| 41 | 1657.6 | 1697.5 | +39.8 |
| 42 | 1715.3 | 1749.9 | +34.6 |
| 43 | 3163.2 | 3205.1 | +41.9 |
| 44 | 3176.4 | 3217.5 | +41.1 |
| 45 | 3182.0 | 3224.8 | +42.8 |
| 46 | 3216.6 | 3260.3 | +43.6 |
| 47 | 3229.2 | 3273.6 | +44.4 |
| 48 | 3255.2 | 3298.9 | +43.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 24 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, 2026-09-27 00:15:48 → 2026-09-27 00:49:13, 2005 s, peak 3.44 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest