azulene+NH2 C10H9N
B_57e3e8e943 · SMILES Nc1ccccc2cccc1-2 · InChIKey KMLBXPLBQSPIQA-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | -299.1 | -173.2 | +125.8 |
| 2 | 136.2 | 155.9 | +19.8 |
| 3 | 166.8 | 175.9 | +9.1 |
| 4 | 216.0 | 229.5 | +13.5 |
| 5 | 302.6 | 310.1 | +7.5 |
| 6 | 373.1 | 381.4 | +8.4 |
| 7 | 381.3 | 382.0 | +0.8 |
| 8 | 426.3 | 414.6 | -11.7 |
| 9 | 494.1 | 496.4 | +2.4 |
| 10 | 516.3 | 508.7 | -7.6 |
| 11 | 602.1 | 600.3 | -1.8 |
| 12 | 615.6 | 617.9 | +2.3 |
| 13 | 634.8 | 649.5 | +14.7 |
| 14 | 726.7 | 671.4 | -55.3 |
| 15 | 731.7 | 735.3 | +3.6 |
| 16 | 755.7 | 763.8 | +8.0 |
| 17 | 783.1 | 797.3 | +14.1 |
| 18 | 824.6 | 799.4 | -25.2 |
| 19 | 825.6 | 839.2 | +13.7 |
| 20 | 872.6 | 860.9 | -11.7 |
| 21 | 913.5 | 920.6 | +7.1 |
| 22 | 918.2 | 932.1 | +13.9 |
| 23 | 931.9 | 953.3 | +21.4 |
| 24 | 990.6 | 957.4 | -33.2 |
| 25 | 1009.0 | 1017.3 | +8.3 |
| 26 | 1009.6 | 1032.3 | +22.6 |
| 27 | 1017.3 | 1039.2 | +21.9 |
| 28 | 1055.3 | 1047.9 | -7.4 |
| 29 | 1099.6 | 1106.2 | +6.6 |
| 30 | 1192.9 | 1175.7 | -17.2 |
| 31 | 1201.5 | 1216.3 | +14.8 |
| 32 | 1226.8 | 1240.4 | +13.7 |
| 33 | 1260.1 | 1247.0 | -13.1 |
| 34 | 1291.5 | 1299.5 | +8.0 |
| 35 | 1316.0 | 1323.2 | +7.3 |
| 36 | 1338.9 | 1330.4 | -8.5 |
| 37 | 1398.5 | 1410.6 | +12.1 |
| 38 | 1438.4 | 1450.5 | +12.1 |
| 39 | 1493.0 | 1513.3 | +20.3 |
| 40 | 1505.2 | 1516.1 | +10.9 |
| 41 | 1553.2 | 1565.6 | +12.4 |
| 42 | 1589.3 | 1621.0 | +31.7 |
| 43 | 1621.2 | 1654.6 | +33.4 |
| 44 | 1659.5 | 1693.8 | +34.3 |
| 45 | 1685.6 | 1708.8 | +23.2 |
| 46 | 3151.6 | 3197.1 | +45.5 |
| 47 | 3161.7 | 3206.4 | +44.7 |
| 48 | 3184.6 | 3228.5 | +43.9 |
| 49 | 3203.2 | 3247.3 | +44.2 |
| 50 | 3217.8 | 3259.5 | +41.7 |
| 51 | 3237.1 | 3279.3 | +42.2 |
| 52 | 3246.9 | 3289.6 | +42.7 |
| 53 | 3443.5 | 3496.2 | +52.7 |
| 54 | 3517.4 | 3574.4 | +57.0 |
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 09:28:45 → 2026-10-06 10:15:31, 2805 s, peak 3.24 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 1
- Source files: corpus factory · manifest