pyridine+NH2+CF3 C6H5F3N2
B_130c5d839d · SMILES Nc1ncccc1C(F)(F)F · InChIKey YWOWJQMFMXHLQD-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pendinganalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
42 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 | -362.9 | -296.3 | +66.6 |
| 2 | 58.8 | 80.8 | +22.0 |
| 3 | 114.3 | 135.4 | +21.1 |
| 4 | 198.7 | 204.3 | +5.5 |
| 5 | 203.7 | 219.5 | +15.9 |
| 6 | 328.3 | 332.4 | +4.1 |
| 7 | 348.0 | 352.4 | +4.4 |
| 8 | 355.1 | 364.3 | +9.2 |
| 9 | 467.1 | 477.3 | +10.2 |
| 10 | 474.3 | 481.1 | +6.9 |
| 11 | 516.1 | 527.3 | +11.2 |
| 12 | 579.1 | 585.8 | +6.7 |
| 13 | 586.1 | 590.9 | +4.8 |
| 14 | 610.5 | 621.0 | +10.4 |
| 15 | 660.3 | 666.8 | +6.4 |
| 16 | 754.7 | 762.5 | +7.8 |
| 17 | 759.1 | 776.1 | +17.0 |
| 18 | 826.5 | 846.2 | +19.7 |
| 19 | 868.7 | 879.2 | +10.5 |
| 20 | 881.1 | 900.7 | +19.6 |
| 21 | 978.1 | 998.8 | +20.6 |
| 22 | 996.5 | 1026.8 | +30.4 |
| 23 | 1051.4 | 1064.8 | +13.4 |
| 24 | 1103.2 | 1113.0 | +9.8 |
| 25 | 1144.7 | 1155.7 | +11.0 |
| 26 | 1166.2 | 1190.3 | +24.1 |
| 27 | 1205.4 | 1212.5 | +7.1 |
| 28 | 1242.8 | 1256.5 | +13.7 |
| 29 | 1243.5 | 1256.8 | +13.3 |
| 30 | 1303.4 | 1275.2 | -28.2 |
| 31 | 1312.2 | 1329.2 | +17.0 |
| 32 | 1347.2 | 1370.1 | +22.9 |
| 33 | 1477.6 | 1503.3 | +25.7 |
| 34 | 1504.8 | 1522.9 | +18.1 |
| 35 | 1614.0 | 1648.4 | +34.4 |
| 36 | 1648.5 | 1686.3 | +37.8 |
| 37 | 1693.0 | 1711.5 | +18.5 |
| 38 | 3176.4 | 3219.5 | +43.1 |
| 39 | 3215.0 | 3257.7 | +42.7 |
| 40 | 3231.7 | 3275.0 | +43.3 |
| 41 | 3475.1 | 3525.5 | +50.4 |
| 42 | 3550.8 | 3605.1 | +54.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 7 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-hel1-16, 2026-09-27 00:37:35 → 2026-09-27 01:00:40, 1385 s, peak 2.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest