azulene+NH2 C10H9N
B_95f04141fa · SMILES Nc1ccc2cccccc1-2 · InChIKey ALZUBQQDOOIRIN-UHFFFAOYSA-N
Cheap level done
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 | 106.2 | 118.5 | +12.3 |
| 2 | 169.2 | 166.3 | -2.9 |
| 3 | 195.5 | 191.9 | -3.7 |
| 4 | 245.3 | 259.6 | +14.4 |
| 5 | 289.4 | 290.0 | +0.7 |
| 6 | 328.4 | 304.1 | -24.2 |
| 7 | 404.7 | 335.0 | -69.7 |
| 8 | 427.0 | 405.0 | -22.0 |
| 9 | 451.6 | 454.7 | +3.2 |
| 10 | 497.4 | 464.5 | -32.8 |
| 11 | 584.1 | 575.7 | -8.5 |
| 12 | 625.0 | 598.8 | -26.1 |
| 13 | 654.5 | 642.1 | -12.4 |
| 14 | 686.8 | 676.1 | -10.6 |
| 15 | 711.6 | 695.2 | -16.4 |
| 16 | 727.2 | 716.8 | -10.4 |
| 17 | 756.5 | 745.3 | -11.2 |
| 18 | 774.9 | 774.7 | -0.1 |
| 19 | 781.7 | 798.1 | +16.4 |
| 20 | 857.0 | 860.6 | +3.6 |
| 21 | 884.5 | 876.8 | -7.7 |
| 22 | 897.2 | 908.8 | +11.6 |
| 23 | 966.3 | 914.4 | -51.9 |
| 24 | 977.3 | 979.9 | +2.6 |
| 25 | 981.5 | 1002.6 | +21.1 |
| 26 | 995.1 | 1009.5 | +14.4 |
| 27 | 1001.4 | 1029.3 | +27.9 |
| 28 | 1038.3 | 1041.1 | +2.7 |
| 29 | 1074.2 | 1080.1 | +5.9 |
| 30 | 1156.5 | 1165.8 | +9.3 |
| 31 | 1197.5 | 1174.6 | -22.9 |
| 32 | 1252.8 | 1255.0 | +2.2 |
| 33 | 1263.8 | 1262.3 | -1.5 |
| 34 | 1332.1 | 1322.5 | -9.5 |
| 35 | 1344.1 | 1342.8 | -1.3 |
| 36 | 1390.8 | 1398.4 | +7.6 |
| 37 | 1440.6 | 1457.4 | +16.7 |
| 38 | 1478.8 | 1483.2 | +4.3 |
| 39 | 1506.6 | 1517.3 | +10.7 |
| 40 | 1514.3 | 1533.1 | +18.8 |
| 41 | 1580.4 | 1604.4 | +24.0 |
| 42 | 1597.2 | 1621.2 | +24.0 |
| 43 | 1645.8 | 1685.0 | +39.2 |
| 44 | 1665.6 | 1694.9 | +29.3 |
| 45 | 1692.6 | 1715.4 | +22.8 |
| 46 | 3141.9 | 3188.7 | +46.8 |
| 47 | 3147.4 | 3193.1 | +45.8 |
| 48 | 3154.1 | 3199.5 | +45.4 |
| 49 | 3178.4 | 3222.8 | +44.4 |
| 50 | 3186.7 | 3230.4 | +43.8 |
| 51 | 3209.4 | 3251.6 | +42.2 |
| 52 | 3239.6 | 3281.5 | +41.9 |
| 53 | 3522.3 | 3572.1 | +49.8 |
| 54 | 3616.3 | 3667.3 | +50.9 |
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 02:22:30 → 2026-10-07 03:07:30, 2699 s, peak 3.2 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest