azulene+CN C11H7N
B_3dca7b53a3 · SMILES N#Cc1ccccc2cccc1-2 · InChIKey CZJMCRMZWOHULD-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 | 99.7 | 119.4 | +19.7 |
| 2 | 142.3 | 166.8 | +24.5 |
| 3 | 162.5 | 172.9 | +10.4 |
| 4 | 184.4 | 202.5 | +18.1 |
| 5 | 329.9 | 330.4 | +0.5 |
| 6 | 338.3 | 349.3 | +11.0 |
| 7 | 369.5 | 367.9 | -1.6 |
| 8 | 404.7 | 379.8 | -24.9 |
| 9 | 466.4 | 419.5 | -46.8 |
| 10 | 539.4 | 553.5 | +14.1 |
| 11 | 549.1 | 556.2 | +7.1 |
| 12 | 593.5 | 596.6 | +3.1 |
| 13 | 602.8 | 610.9 | +8.1 |
| 14 | 661.7 | 627.4 | -34.3 |
| 15 | 715.2 | 672.3 | -42.9 |
| 16 | 737.5 | 741.6 | +4.1 |
| 17 | 759.8 | 772.1 | +12.3 |
| 18 | 794.1 | 778.0 | -16.1 |
| 19 | 819.9 | 809.5 | -10.4 |
| 20 | 841.2 | 853.9 | +12.7 |
| 21 | 869.3 | 858.9 | -10.4 |
| 22 | 903.7 | 905.5 | +1.8 |
| 23 | 946.5 | 923.7 | -22.8 |
| 24 | 986.9 | 979.6 | -7.3 |
| 25 | 988.2 | 1012.4 | +24.1 |
| 26 | 1006.5 | 1018.7 | +12.2 |
| 27 | 1007.6 | 1034.8 | +27.3 |
| 28 | 1051.9 | 1041.7 | -10.2 |
| 29 | 1098.2 | 1105.1 | +6.9 |
| 30 | 1163.3 | 1159.3 | -4.0 |
| 31 | 1201.6 | 1198.4 | -3.1 |
| 32 | 1261.2 | 1244.5 | -16.7 |
| 33 | 1291.0 | 1303.4 | +12.5 |
| 34 | 1323.3 | 1327.6 | +4.3 |
| 35 | 1343.1 | 1335.2 | -7.9 |
| 36 | 1404.5 | 1420.6 | +16.1 |
| 37 | 1444.1 | 1452.3 | +8.2 |
| 38 | 1498.2 | 1513.8 | +15.6 |
| 39 | 1507.7 | 1523.3 | +15.6 |
| 40 | 1553.8 | 1566.3 | +12.6 |
| 41 | 1595.0 | 1626.0 | +31.1 |
| 42 | 1619.2 | 1655.3 | +36.2 |
| 43 | 1658.2 | 1692.5 | +34.4 |
| 44 | 2342.1 | 2382.0 | +39.9 |
| 45 | 3159.7 | 3204.4 | +44.7 |
| 46 | 3170.2 | 3214.3 | +44.1 |
| 47 | 3188.8 | 3232.2 | +43.5 |
| 48 | 3201.1 | 3244.5 | +43.5 |
| 49 | 3226.5 | 3267.4 | +40.9 |
| 50 | 3244.7 | 3285.8 | +41.1 |
| 51 | 3258.2 | 3299.1 | +41.0 |
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 00:35:17 → 2026-10-06 01:25:15, 2997 s, peak 3.33 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest