pyridine+NH2+F C5H5FN2
B_178eb591f8 · SMILES Nc1cc(F)ccn1 · InChIKey WCCFLOQQACDOAX-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 | 203.8 | 218.3 | +14.5 |
| 2 | 238.4 | 252.6 | +14.2 |
| 3 | 326.7 | 334.3 | +7.6 |
| 4 | 388.1 | 410.7 | +22.6 |
| 5 | 463.9 | 474.5 | +10.6 |
| 6 | 469.0 | 479.2 | +10.2 |
| 7 | 518.8 | 521.6 | +2.9 |
| 8 | 540.8 | 557.6 | +16.8 |
| 9 | 580.4 | 590.2 | +9.8 |
| 10 | 654.9 | 674.6 | +19.7 |
| 11 | 749.0 | 765.5 | +16.5 |
| 12 | 791.7 | 797.5 | +5.8 |
| 13 | 802.0 | 820.9 | +18.9 |
| 14 | 831.5 | 851.8 | +20.3 |
| 15 | 969.9 | 992.6 | +22.8 |
| 16 | 979.8 | 998.0 | +18.2 |
| 17 | 1022.6 | 1031.3 | +8.7 |
| 18 | 1075.3 | 1082.5 | +7.2 |
| 19 | 1135.1 | 1139.9 | +4.8 |
| 20 | 1218.5 | 1225.1 | +6.6 |
| 21 | 1328.6 | 1300.5 | -28.2 |
| 22 | 1345.7 | 1343.1 | -2.6 |
| 23 | 1370.1 | 1380.2 | +10.0 |
| 24 | 1491.4 | 1509.6 | +18.3 |
| 25 | 1539.3 | 1557.4 | +18.1 |
| 26 | 1635.0 | 1671.1 | +36.1 |
| 27 | 1657.7 | 1678.8 | +21.0 |
| 28 | 1681.5 | 1711.7 | +30.2 |
| 29 | 3175.7 | 3219.3 | +43.6 |
| 30 | 3221.4 | 3265.3 | +43.9 |
| 31 | 3241.7 | 3283.8 | +42.1 |
| 32 | 3571.0 | 3618.2 | +47.3 |
| 33 | 3683.2 | 3731.4 | +48.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-28 12:33:36 → 2026-09-28 12:44:02, 625 s, peak 1.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest