pyridine+COOH+CF3 C7H4F3NO2
B_1122184732 · SMILES O=C(O)c1cnccc1C(F)(F)F · InChIKey LMRJHNFECNKDKH-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 28.2 | 75.2 | +47.0 |
| 2 | 91.1 | 109.6 | +18.5 |
| 3 | 111.0 | 133.6 | +22.7 |
| 4 | 168.2 | 175.3 | +7.0 |
| 5 | 172.1 | 184.0 | +11.8 |
| 6 | 241.1 | 251.0 | +9.9 |
| 7 | 297.1 | 300.8 | +3.7 |
| 8 | 323.3 | 332.3 | +9.0 |
| 9 | 356.2 | 364.7 | +8.5 |
| 10 | 394.6 | 413.3 | +18.7 |
| 11 | 430.1 | 437.4 | +7.3 |
| 12 | 499.4 | 507.7 | +8.3 |
| 13 | 524.4 | 532.9 | +8.5 |
| 14 | 588.5 | 595.3 | +6.7 |
| 15 | 618.4 | 629.2 | +10.8 |
| 16 | 620.7 | 661.2 | +40.5 |
| 17 | 654.8 | 664.1 | +9.2 |
| 18 | 673.1 | 680.5 | +7.5 |
| 19 | 743.4 | 762.5 | +19.1 |
| 20 | 762.8 | 773.0 | +10.2 |
| 21 | 797.9 | 817.4 | +19.5 |
| 22 | 818.7 | 827.7 | +9.0 |
| 23 | 873.1 | 890.3 | +17.2 |
| 24 | 968.2 | 993.9 | +25.7 |
| 25 | 1004.9 | 1032.9 | +27.9 |
| 26 | 1065.8 | 1077.3 | +11.5 |
| 27 | 1097.1 | 1110.0 | +12.9 |
| 28 | 1134.9 | 1153.1 | +18.2 |
| 29 | 1189.3 | 1208.2 | +19.0 |
| 30 | 1218.1 | 1226.9 | +8.8 |
| 31 | 1225.3 | 1248.3 | +23.0 |
| 32 | 1235.5 | 1254.5 | +19.1 |
| 33 | 1307.7 | 1279.9 | -27.7 |
| 34 | 1311.5 | 1329.8 | +18.3 |
| 35 | 1338.9 | 1358.2 | +19.3 |
| 36 | 1389.8 | 1414.7 | +24.9 |
| 37 | 1450.2 | 1462.3 | +12.1 |
| 38 | 1539.9 | 1562.9 | +23.0 |
| 39 | 1617.6 | 1657.7 | +40.0 |
| 40 | 1643.7 | 1685.1 | +41.3 |
| 41 | 1839.4 | 1875.2 | +35.8 |
| 42 | 3187.2 | 3229.6 | +42.4 |
| 43 | 3223.1 | 3266.4 | +43.3 |
| 44 | 3251.0 | 3294.1 | +43.1 |
| 45 | 3693.0 | 3732.2 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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 16:38:33 → 2026-09-27 17:11:50, 1997 s, peak 3.57 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest