azulene+F C10H7F
B_cf2df97e38 · SMILES Fc1ccc2cccccc1-2 · InChIKey LRBRLOWDPFYOMQ-UHFFFAOYSA-N
Cheap level done
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 | 126.3 | 134.7 | +8.4 |
| 2 | 173.4 | 189.3 | +15.9 |
| 3 | 230.1 | 229.4 | -0.7 |
| 4 | 293.5 | 298.7 | +5.2 |
| 5 | 333.2 | 342.4 | +9.2 |
| 6 | 402.4 | 358.9 | -43.5 |
| 7 | 436.3 | 402.5 | -33.8 |
| 8 | 450.8 | 463.1 | +12.3 |
| 9 | 507.3 | 471.8 | -35.5 |
| 10 | 583.3 | 600.4 | +17.1 |
| 11 | 616.4 | 612.5 | -3.9 |
| 12 | 648.3 | 635.6 | -12.8 |
| 13 | 702.5 | 665.8 | -36.6 |
| 14 | 715.9 | 717.4 | +1.5 |
| 15 | 752.4 | 717.7 | -34.6 |
| 16 | 768.6 | 768.6 | +0.0 |
| 17 | 776.4 | 792.4 | +16.0 |
| 18 | 868.0 | 875.5 | +7.5 |
| 19 | 889.9 | 886.9 | -3.0 |
| 20 | 898.9 | 910.4 | +11.5 |
| 21 | 967.4 | 922.2 | -45.2 |
| 22 | 983.7 | 978.7 | -5.0 |
| 23 | 997.9 | 1008.9 | +11.0 |
| 24 | 1008.0 | 1025.6 | +17.6 |
| 25 | 1029.7 | 1040.9 | +11.2 |
| 26 | 1041.4 | 1048.9 | +7.5 |
| 27 | 1068.7 | 1075.1 | +6.4 |
| 28 | 1194.5 | 1169.8 | -24.7 |
| 29 | 1239.7 | 1237.7 | -2.0 |
| 30 | 1255.0 | 1262.4 | +7.5 |
| 31 | 1332.9 | 1326.7 | -6.3 |
| 32 | 1340.2 | 1336.1 | -4.1 |
| 33 | 1374.2 | 1383.2 | +9.0 |
| 34 | 1438.0 | 1451.5 | +13.4 |
| 35 | 1476.5 | 1480.9 | +4.3 |
| 36 | 1503.9 | 1519.5 | +15.6 |
| 37 | 1512.5 | 1529.2 | +16.7 |
| 38 | 1578.2 | 1600.6 | +22.4 |
| 39 | 1600.4 | 1624.9 | +24.6 |
| 40 | 1653.7 | 1692.7 | +39.0 |
| 41 | 1665.1 | 1697.6 | +32.5 |
| 42 | 3151.6 | 3196.7 | +45.1 |
| 43 | 3157.8 | 3202.7 | +44.9 |
| 44 | 3167.1 | 3212.1 | +44.9 |
| 45 | 3182.5 | 3226.5 | +43.9 |
| 46 | 3190.5 | 3234.1 | +43.6 |
| 47 | 3237.3 | 3278.5 | +41.3 |
| 48 | 3255.2 | 3296.3 | +41.2 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-07 13:28:33 → 2026-10-07 14:05:16, 2202 s, peak 2.87 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest