pyridine+CH3+F+ C6H6FN
P3c_0617e12945 · SMILES Cc1cccc(F)n1 · InChIKey UDMNVTJFUISBFD-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)
36 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 | 54.2 | 121.5 | +67.3 |
| 2 | 113.9 | 147.8 | +33.9 |
| 3 | 199.8 | 211.4 | +11.6 |
| 4 | 311.3 | 317.8 | +6.4 |
| 5 | 376.1 | 386.4 | +10.3 |
| 6 | 465.3 | 469.0 | +3.7 |
| 7 | 518.8 | 521.6 | +2.8 |
| 8 | 540.9 | 549.4 | +8.5 |
| 9 | 546.9 | 566.7 | +19.8 |
| 10 | 627.7 | 645.8 | +18.1 |
| 11 | 718.2 | 724.8 | +6.6 |
| 12 | 790.7 | 809.0 | +18.3 |
| 13 | 868.2 | 900.3 | +32.1 |
| 14 | 924.0 | 937.1 | +13.1 |
| 15 | 982.4 | 992.5 | +10.2 |
| 16 | 1012.8 | 1026.6 | +13.8 |
| 17 | 1015.8 | 1032.5 | +16.7 |
| 18 | 1038.8 | 1046.5 | +7.7 |
| 19 | 1122.4 | 1129.2 | +6.8 |
| 20 | 1174.9 | 1164.5 | -10.4 |
| 21 | 1241.8 | 1252.7 | +11.0 |
| 22 | 1361.6 | 1376.1 | +14.4 |
| 23 | 1388.0 | 1395.7 | +7.7 |
| 24 | 1411.0 | 1431.1 | +20.1 |
| 25 | 1451.5 | 1454.3 | +2.8 |
| 26 | 1454.0 | 1467.5 | +13.6 |
| 27 | 1466.1 | 1469.9 | +3.9 |
| 28 | 1512.3 | 1522.5 | +10.1 |
| 29 | 1534.9 | 1556.1 | +21.2 |
| 30 | 1578.2 | 1608.5 | +30.3 |
| 31 | 3015.6 | 3052.7 | +37.1 |
| 32 | 3055.0 | 3109.8 | +54.8 |
| 33 | 3193.7 | 3235.1 | +41.4 |
| 34 | 3228.4 | 3266.8 | +38.4 |
| 35 | 3239.0 | 3276.6 | +37.6 |
| 36 | 3247.3 | 3285.0 | +37.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 12 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 09:04:43 → 2026-10-08 09:30:07, 1523 s, peak 1.77 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest