azulene+NH2 C10H9N
B_d9962f3d1e · SMILES Nc1ccc2cccc-2cc1 · InChIKey WZYYXUMGJQJMMX-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 | 108.0 | 121.3 | +13.3 |
| 2 | 169.9 | 181.2 | +11.3 |
| 3 | 253.4 | 260.0 | +6.6 |
| 4 | 320.6 | 325.4 | +4.8 |
| 5 | 368.8 | 369.3 | +0.5 |
| 6 | 369.9 | 375.4 | +5.5 |
| 7 | 375.8 | 401.1 | +25.3 |
| 8 | 392.6 | 404.9 | +12.3 |
| 9 | 436.7 | 450.8 | +14.0 |
| 10 | 469.8 | 483.6 | +13.8 |
| 11 | 559.1 | 528.3 | -30.8 |
| 12 | 595.9 | 613.8 | +18.0 |
| 13 | 672.9 | 685.8 | +12.9 |
| 14 | 679.8 | 691.9 | +12.1 |
| 15 | 723.1 | 712.7 | -10.5 |
| 16 | 762.9 | 724.7 | -38.1 |
| 17 | 764.0 | 767.2 | +3.2 |
| 18 | 765.8 | 777.0 | +11.2 |
| 19 | 781.4 | 805.5 | +24.1 |
| 20 | 838.3 | 853.9 | +15.5 |
| 21 | 844.2 | 859.2 | +15.1 |
| 22 | 847.1 | 864.2 | +17.1 |
| 23 | 916.5 | 929.1 | +12.6 |
| 24 | 922.8 | 945.0 | +22.2 |
| 25 | 987.0 | 969.9 | -17.1 |
| 26 | 988.5 | 1017.8 | +29.4 |
| 27 | 1050.4 | 1018.8 | -31.7 |
| 28 | 1080.7 | 1081.5 | +0.8 |
| 29 | 1090.5 | 1096.5 | +6.0 |
| 30 | 1139.4 | 1120.2 | -19.2 |
| 31 | 1239.8 | 1238.6 | -1.2 |
| 32 | 1265.8 | 1270.2 | +4.4 |
| 33 | 1313.8 | 1274.2 | -39.6 |
| 34 | 1315.9 | 1327.0 | +11.1 |
| 35 | 1318.7 | 1331.8 | +13.1 |
| 36 | 1345.4 | 1338.0 | -7.4 |
| 37 | 1442.0 | 1445.4 | +3.4 |
| 38 | 1442.1 | 1461.0 | +18.9 |
| 39 | 1480.1 | 1495.5 | +15.4 |
| 40 | 1509.2 | 1526.0 | +16.8 |
| 41 | 1553.9 | 1563.3 | +9.3 |
| 42 | 1613.6 | 1638.9 | +25.3 |
| 43 | 1645.3 | 1669.0 | +23.7 |
| 44 | 1661.4 | 1693.8 | +32.4 |
| 45 | 1692.2 | 1708.3 | +16.1 |
| 46 | 3141.8 | 3188.3 | +46.5 |
| 47 | 3142.6 | 3188.8 | +46.2 |
| 48 | 3160.3 | 3206.2 | +45.9 |
| 49 | 3163.4 | 3208.9 | +45.5 |
| 50 | 3214.1 | 3255.8 | +41.7 |
| 51 | 3227.6 | 3269.6 | +41.9 |
| 52 | 3239.4 | 3281.3 | +42.0 |
| 53 | 3578.7 | 3625.9 | +47.3 |
| 54 | 3683.9 | 3732.6 | +48.8 |
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 16:41:37 → 2026-10-07 17:25:16, 2618 s, peak 3.16 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest