azulene+CN C11H7N
B_6367fde381 · SMILES N#Cc1cc2cccccc-2c1 · InChIKey AIKGVEUVGAOLGL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
51 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 | 83.5 | 98.4 | +14.9 |
| 2 | 129.3 | 148.4 | +19.1 |
| 3 | 166.9 | 178.3 | +11.3 |
| 4 | 213.6 | 230.5 | +16.8 |
| 5 | 336.4 | 345.4 | +9.0 |
| 6 | 336.9 | 345.6 | +8.7 |
| 7 | 373.6 | 374.3 | +0.7 |
| 8 | 429.3 | 442.3 | +13.0 |
| 9 | 486.7 | 453.8 | -32.9 |
| 10 | 503.4 | 522.0 | +18.5 |
| 11 | 531.7 | 534.6 | +3.0 |
| 12 | 583.0 | 594.1 | +11.1 |
| 13 | 595.6 | 610.6 | +15.0 |
| 14 | 671.0 | 646.9 | -24.1 |
| 15 | 722.6 | 685.1 | -37.5 |
| 16 | 728.7 | 726.1 | -2.6 |
| 17 | 755.9 | 737.7 | -18.2 |
| 18 | 764.9 | 768.5 | +3.6 |
| 19 | 789.8 | 810.3 | +20.5 |
| 20 | 833.3 | 854.5 | +21.2 |
| 21 | 885.2 | 904.0 | +18.8 |
| 22 | 905.8 | 908.5 | +2.7 |
| 23 | 951.0 | 954.7 | +3.7 |
| 24 | 987.3 | 962.6 | -24.7 |
| 25 | 994.4 | 1003.1 | +8.7 |
| 26 | 1004.0 | 1014.1 | +10.1 |
| 27 | 1014.4 | 1033.5 | +19.1 |
| 28 | 1065.1 | 1045.6 | -19.5 |
| 29 | 1161.8 | 1134.3 | -27.5 |
| 30 | 1162.5 | 1166.0 | +3.6 |
| 31 | 1250.0 | 1225.1 | -24.8 |
| 32 | 1258.9 | 1265.2 | +6.3 |
| 33 | 1313.4 | 1304.7 | -8.8 |
| 34 | 1338.3 | 1340.2 | +2.0 |
| 35 | 1361.3 | 1382.1 | +20.8 |
| 36 | 1417.8 | 1427.8 | +10.0 |
| 37 | 1445.8 | 1461.5 | +15.7 |
| 38 | 1501.0 | 1505.0 | +4.0 |
| 39 | 1526.7 | 1531.1 | +4.4 |
| 40 | 1532.1 | 1560.0 | +28.0 |
| 41 | 1597.6 | 1622.9 | +25.4 |
| 42 | 1649.1 | 1685.5 | +36.5 |
| 43 | 1657.9 | 1691.8 | +33.9 |
| 44 | 2341.8 | 2383.9 | +42.1 |
| 45 | 3157.9 | 3202.3 | +44.4 |
| 46 | 3160.3 | 3205.3 | +45.0 |
| 47 | 3166.3 | 3210.8 | +44.6 |
| 48 | 3186.0 | 3229.4 | +43.4 |
| 49 | 3193.6 | 3236.7 | +43.1 |
| 50 | 3256.1 | 3296.7 | +40.6 |
| 51 | 3257.9 | 3298.4 | +40.5 |
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, 2026-10-06 15:30:54 → 2026-10-06 16:17:59, 2825 s, peak 3.2 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest