pyridine+F+ethynyl C7H4FN
B_01c0791d3b · SMILES C#Cc1cnccc1F · InChIKey XNEJYQBJFDDHRH-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 | 132.5 | 145.4 | +12.9 |
| 2 | 138.4 | 156.1 | +17.6 |
| 3 | 242.2 | 255.9 | +13.7 |
| 4 | 366.4 | 375.7 | +9.3 |
| 5 | 370.1 | 385.4 | +15.2 |
| 6 | 455.4 | 462.3 | +6.9 |
| 7 | 493.2 | 510.9 | +17.7 |
| 8 | 560.6 | 585.5 | +24.9 |
| 9 | 577.9 | 593.1 | +15.2 |
| 10 | 587.3 | 604.3 | +17.0 |
| 11 | 604.7 | 633.2 | +28.5 |
| 12 | 642.9 | 693.8 | +50.9 |
| 13 | 742.9 | 763.4 | +20.5 |
| 14 | 769.6 | 776.3 | +6.7 |
| 15 | 843.3 | 852.4 | +9.2 |
| 16 | 863.0 | 870.7 | +7.7 |
| 17 | 941.1 | 957.9 | +16.8 |
| 18 | 979.7 | 1008.2 | +28.5 |
| 19 | 1070.0 | 1078.5 | +8.5 |
| 20 | 1204.2 | 1214.2 | +10.0 |
| 21 | 1219.9 | 1226.2 | +6.3 |
| 22 | 1298.3 | 1268.3 | -30.0 |
| 23 | 1316.5 | 1320.4 | +4.0 |
| 24 | 1330.7 | 1337.8 | +7.1 |
| 25 | 1446.1 | 1460.7 | +14.6 |
| 26 | 1539.8 | 1558.5 | +18.7 |
| 27 | 1611.3 | 1648.0 | +36.7 |
| 28 | 1651.6 | 1695.3 | +43.7 |
| 29 | 2234.2 | 2270.0 | +35.7 |
| 30 | 3186.7 | 3229.6 | +42.9 |
| 31 | 3193.0 | 3235.9 | +42.9 |
| 32 | 3233.1 | 3275.2 | +42.1 |
| 33 | 3494.7 | 3528.5 | +33.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-18, 2026-09-27 11:36:17 → 2026-09-27 11:46:52, 635 s, peak 2.1 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest