pyridine+CF3+vinyl C8H6F3N
B_1ea2112c1f · SMILES C=Cc1ccc(C(F)(F)F)cn1 · InChIKey MJCNJWLJTBXLFW-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)
48 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 | 25.7 | 63.7 | +38.0 |
| 2 | 68.8 | 81.4 | +12.6 |
| 3 | 126.1 | 127.7 | +1.6 |
| 4 | 149.4 | 155.0 | +5.6 |
| 5 | 217.5 | 218.0 | +0.4 |
| 6 | 240.8 | 246.8 | +6.0 |
| 7 | 304.1 | 307.5 | +3.5 |
| 8 | 387.7 | 391.8 | +4.1 |
| 9 | 395.5 | 400.2 | +4.7 |
| 10 | 417.0 | 427.1 | +10.1 |
| 11 | 486.0 | 492.4 | +6.4 |
| 12 | 491.6 | 493.9 | +2.3 |
| 13 | 573.7 | 579.1 | +5.4 |
| 14 | 595.8 | 603.1 | +7.3 |
| 15 | 632.1 | 637.6 | +5.5 |
| 16 | 652.4 | 657.0 | +4.6 |
| 17 | 664.4 | 670.5 | +6.2 |
| 18 | 746.3 | 752.9 | +6.5 |
| 19 | 809.6 | 823.0 | +13.4 |
| 20 | 837.4 | 846.6 | +9.2 |
| 21 | 876.0 | 890.9 | +14.9 |
| 22 | 965.3 | 978.3 | +13.0 |
| 23 | 972.4 | 1001.0 | +28.6 |
| 24 | 988.5 | 1016.7 | +28.1 |
| 25 | 1032.0 | 1037.1 | +5.1 |
| 26 | 1032.4 | 1042.4 | +10.0 |
| 27 | 1058.3 | 1058.2 | -0.1 |
| 28 | 1106.4 | 1117.8 | +11.4 |
| 29 | 1165.5 | 1172.0 | +6.5 |
| 30 | 1188.3 | 1213.3 | +25.0 |
| 31 | 1208.3 | 1216.9 | +8.6 |
| 32 | 1244.2 | 1259.4 | +15.2 |
| 33 | 1311.0 | 1282.9 | -28.1 |
| 34 | 1345.3 | 1347.8 | +2.5 |
| 35 | 1352.0 | 1357.4 | +5.4 |
| 36 | 1356.5 | 1378.5 | +22.1 |
| 37 | 1426.7 | 1443.2 | +16.5 |
| 38 | 1464.3 | 1469.9 | +5.5 |
| 39 | 1536.3 | 1561.3 | +25.0 |
| 40 | 1613.0 | 1645.8 | +32.8 |
| 41 | 1658.7 | 1702.6 | +43.9 |
| 42 | 1712.6 | 1745.9 | +33.2 |
| 43 | 3167.5 | 3208.4 | +40.9 |
| 44 | 3182.7 | 3223.7 | +41.0 |
| 45 | 3191.7 | 3235.3 | +43.6 |
| 46 | 3202.5 | 3246.0 | +43.4 |
| 47 | 3222.6 | 3265.5 | +42.9 |
| 48 | 3268.8 | 3311.9 | +43.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-16, 2026-09-28 07:58:12 → 2026-09-28 08:28:53, 1840 s, peak 3.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest