azulene+CN C11H7N
B_c2aa85e25e · SMILES N#Cc1cccc2cccc-2c1 · InChIKey KCFJXNUIDSSCMS-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 | 88.9 | 104.0 | +15.1 |
| 2 | 141.7 | 163.4 | +21.7 |
| 3 | 170.5 | 179.5 | +8.9 |
| 4 | 210.9 | 225.2 | +14.2 |
| 5 | 317.8 | 319.2 | +1.5 |
| 6 | 324.7 | 329.5 | +4.8 |
| 7 | 407.3 | 405.5 | -1.8 |
| 8 | 415.0 | 417.8 | +2.8 |
| 9 | 416.9 | 432.0 | +15.1 |
| 10 | 538.5 | 522.7 | -15.8 |
| 11 | 570.3 | 556.1 | -14.2 |
| 12 | 579.3 | 583.0 | +3.7 |
| 13 | 609.7 | 598.5 | -11.2 |
| 14 | 639.3 | 652.1 | +12.8 |
| 15 | 732.4 | 663.0 | -69.4 |
| 16 | 740.1 | 729.4 | -10.8 |
| 17 | 778.8 | 780.8 | +2.0 |
| 18 | 796.6 | 795.3 | -1.2 |
| 19 | 801.0 | 816.5 | +15.5 |
| 20 | 840.0 | 847.7 | +7.6 |
| 21 | 843.8 | 853.9 | +10.1 |
| 22 | 946.0 | 917.0 | -29.0 |
| 23 | 956.4 | 966.5 | +10.0 |
| 24 | 963.8 | 967.0 | +3.2 |
| 25 | 981.1 | 987.0 | +6.0 |
| 26 | 1004.1 | 1005.4 | +1.4 |
| 27 | 1049.6 | 1033.3 | -16.3 |
| 28 | 1079.1 | 1086.8 | +7.7 |
| 29 | 1095.5 | 1099.5 | +4.1 |
| 30 | 1134.2 | 1129.1 | -5.1 |
| 31 | 1218.7 | 1213.4 | -5.3 |
| 32 | 1259.3 | 1237.2 | -22.0 |
| 33 | 1303.5 | 1303.3 | -0.3 |
| 34 | 1321.3 | 1333.4 | +12.1 |
| 35 | 1350.7 | 1347.9 | -2.7 |
| 36 | 1427.8 | 1425.9 | -1.9 |
| 37 | 1441.7 | 1459.5 | +17.8 |
| 38 | 1475.4 | 1491.4 | +15.9 |
| 39 | 1513.3 | 1528.8 | +15.6 |
| 40 | 1541.3 | 1554.1 | +12.8 |
| 41 | 1573.8 | 1594.2 | +20.4 |
| 42 | 1646.9 | 1687.6 | +40.7 |
| 43 | 1665.6 | 1696.5 | +30.9 |
| 44 | 2335.5 | 2374.8 | +39.3 |
| 45 | 3159.1 | 3204.1 | +45.0 |
| 46 | 3178.4 | 3223.4 | +44.9 |
| 47 | 3180.3 | 3224.2 | +43.9 |
| 48 | 3196.6 | 3239.7 | +43.1 |
| 49 | 3224.7 | 3265.3 | +40.6 |
| 50 | 3240.8 | 3281.8 | +41.0 |
| 51 | 3249.4 | 3290.4 | +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, 2026-10-07 10:40:36 → 2026-10-07 11:30:22, 2985 s, peak 3.26 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest