pyridine+F+CHO C6H4FNO
B_15538ae5a4 · SMILES O=Cc1cccnc1F · InChIKey OFBVGDCXXGXDKU-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)
33 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 | 121.7 | 143.7 | +22.0 |
| 2 | 174.3 | 207.9 | +33.6 |
| 3 | 206.4 | 213.6 | +7.2 |
| 4 | 275.6 | 286.7 | +11.1 |
| 5 | 367.1 | 371.2 | +4.0 |
| 6 | 458.2 | 468.5 | +10.3 |
| 7 | 518.9 | 524.9 | +6.0 |
| 8 | 545.3 | 559.1 | +13.8 |
| 9 | 581.6 | 585.1 | +3.5 |
| 10 | 639.9 | 647.0 | +7.1 |
| 11 | 754.4 | 779.0 | +24.6 |
| 12 | 822.1 | 825.8 | +3.8 |
| 13 | 825.4 | 835.6 | +10.2 |
| 14 | 882.5 | 888.9 | +6.4 |
| 15 | 983.5 | 1005.5 | +22.1 |
| 16 | 999.9 | 1021.7 | +21.9 |
| 17 | 1034.7 | 1056.8 | +22.2 |
| 18 | 1087.8 | 1097.4 | +9.6 |
| 19 | 1119.8 | 1128.1 | +8.3 |
| 20 | 1210.9 | 1212.0 | +1.1 |
| 21 | 1280.9 | 1294.0 | +13.1 |
| 22 | 1329.7 | 1302.5 | -27.2 |
| 23 | 1340.0 | 1339.2 | -0.8 |
| 24 | 1440.3 | 1451.6 | +11.3 |
| 25 | 1481.0 | 1499.4 | +18.3 |
| 26 | 1505.3 | 1521.3 | +16.0 |
| 27 | 1628.0 | 1663.4 | +35.3 |
| 28 | 1653.5 | 1695.7 | +42.1 |
| 29 | 1792.3 | 1826.4 | +34.1 |
| 30 | 2993.6 | 3042.5 | +48.9 |
| 31 | 3191.0 | 3233.2 | +42.2 |
| 32 | 3217.1 | 3259.0 | +41.9 |
| 33 | 3229.4 | 3271.5 | +42.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-14, 2026-09-27 23:25:31 → 2026-09-27 23:38:46, 795 s, peak 2.18 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest