azulene+CN C11H7N
B_f321db77de · SMILES N#Cc1ccc2cccc-2cc1 · InChIKey DZQSGPBWEZDPRN-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 | 80.7 | 97.2 | +16.5 |
| 2 | 147.6 | 170.7 | +23.0 |
| 3 | 164.1 | 174.9 | +10.8 |
| 4 | 218.6 | 236.3 | +17.7 |
| 5 | 325.4 | 328.8 | +3.3 |
| 6 | 327.8 | 333.9 | +6.1 |
| 7 | 334.4 | 338.6 | +4.2 |
| 8 | 426.8 | 387.6 | -39.2 |
| 9 | 472.6 | 438.8 | -33.8 |
| 10 | 493.2 | 511.3 | +18.1 |
| 11 | 585.3 | 580.6 | -4.7 |
| 12 | 615.2 | 601.6 | -13.6 |
| 13 | 649.1 | 651.0 | +1.9 |
| 14 | 674.3 | 655.2 | -19.2 |
| 15 | 698.0 | 690.6 | -7.5 |
| 16 | 731.4 | 703.9 | -27.6 |
| 17 | 756.8 | 733.1 | -23.7 |
| 18 | 777.3 | 787.7 | +10.3 |
| 19 | 801.4 | 821.0 | +19.7 |
| 20 | 833.6 | 839.1 | +5.5 |
| 21 | 869.3 | 888.9 | +19.6 |
| 22 | 877.6 | 889.0 | +11.4 |
| 23 | 930.7 | 895.8 | -34.9 |
| 24 | 945.8 | 937.3 | -8.6 |
| 25 | 995.8 | 973.0 | -22.9 |
| 26 | 997.9 | 1023.8 | +26.0 |
| 27 | 1035.9 | 1024.6 | -11.3 |
| 28 | 1091.4 | 1092.1 | +0.6 |
| 29 | 1092.0 | 1097.6 | +5.6 |
| 30 | 1167.7 | 1193.3 | +25.6 |
| 31 | 1236.5 | 1231.1 | -5.4 |
| 32 | 1265.0 | 1240.4 | -24.6 |
| 33 | 1279.9 | 1272.0 | -7.9 |
| 34 | 1318.7 | 1330.1 | +11.4 |
| 35 | 1346.7 | 1338.2 | -8.5 |
| 36 | 1424.3 | 1426.3 | +2.0 |
| 37 | 1439.1 | 1460.1 | +21.0 |
| 38 | 1464.3 | 1476.0 | +11.7 |
| 39 | 1508.8 | 1527.4 | +18.6 |
| 40 | 1546.4 | 1558.4 | +12.0 |
| 41 | 1606.7 | 1632.5 | +25.8 |
| 42 | 1636.7 | 1658.8 | +22.1 |
| 43 | 1647.5 | 1693.8 | +46.4 |
| 44 | 2340.2 | 2381.0 | +40.7 |
| 45 | 3163.4 | 3208.3 | +44.8 |
| 46 | 3164.3 | 3209.1 | +44.8 |
| 47 | 3200.4 | 3243.9 | +43.5 |
| 48 | 3201.9 | 3245.2 | +43.3 |
| 49 | 3223.8 | 3264.7 | +40.9 |
| 50 | 3241.1 | 3282.2 | +41.1 |
| 51 | 3249.6 | 3290.9 | +41.3 |
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 21:20:42 → 2026-10-07 22:08:19, 2856 s, peak 3.25 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest