azulene+NH2 C10H9N
B_8ce201dfcd · SMILES Nc1cccc2cccc-2c1 · InChIKey RWZBNIUZXPXNOR-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 | 112.8 | 127.2 | +14.4 |
| 2 | 169.8 | 182.3 | +12.5 |
| 3 | 246.8 | 229.7 | -17.1 |
| 4 | 272.8 | 273.8 | +1.0 |
| 5 | 297.2 | 304.0 | +6.8 |
| 6 | 338.5 | 344.0 | +5.5 |
| 7 | 369.8 | 358.1 | -11.7 |
| 8 | 412.4 | 409.6 | -2.8 |
| 9 | 491.7 | 501.6 | +9.8 |
| 10 | 506.8 | 505.4 | -1.3 |
| 11 | 569.2 | 544.3 | -24.9 |
| 12 | 606.9 | 584.8 | -22.1 |
| 13 | 633.1 | 621.2 | -12.0 |
| 14 | 648.4 | 655.0 | +6.6 |
| 15 | 721.5 | 680.0 | -41.5 |
| 16 | 748.4 | 727.3 | -21.1 |
| 17 | 760.3 | 772.8 | +12.6 |
| 18 | 775.5 | 789.8 | +14.3 |
| 19 | 810.0 | 812.8 | +2.8 |
| 20 | 820.8 | 838.0 | +17.2 |
| 21 | 856.8 | 856.0 | -0.7 |
| 22 | 922.0 | 901.1 | -20.9 |
| 23 | 934.1 | 938.3 | +4.2 |
| 24 | 938.6 | 959.5 | +20.9 |
| 25 | 953.6 | 965.5 | +11.9 |
| 26 | 985.2 | 966.4 | -18.8 |
| 27 | 1026.7 | 1014.7 | -12.0 |
| 28 | 1071.7 | 1080.0 | +8.3 |
| 29 | 1093.1 | 1099.5 | +6.3 |
| 30 | 1160.5 | 1155.7 | -4.8 |
| 31 | 1175.3 | 1175.8 | +0.5 |
| 32 | 1251.9 | 1236.0 | -15.8 |
| 33 | 1262.0 | 1263.6 | +1.6 |
| 34 | 1322.0 | 1317.9 | -4.1 |
| 35 | 1332.0 | 1335.9 | +3.9 |
| 36 | 1352.7 | 1355.2 | +2.5 |
| 37 | 1436.2 | 1437.0 | +0.8 |
| 38 | 1439.1 | 1457.8 | +18.7 |
| 39 | 1495.2 | 1510.8 | +15.6 |
| 40 | 1515.0 | 1529.2 | +14.2 |
| 41 | 1556.8 | 1568.5 | +11.6 |
| 42 | 1589.4 | 1614.1 | +24.7 |
| 43 | 1648.0 | 1688.4 | +40.4 |
| 44 | 1674.7 | 1701.8 | +27.2 |
| 45 | 1695.8 | 1717.0 | +21.2 |
| 46 | 3133.5 | 3180.8 | +47.4 |
| 47 | 3141.4 | 3187.3 | +46.0 |
| 48 | 3154.9 | 3200.4 | +45.5 |
| 49 | 3179.0 | 3223.3 | +44.3 |
| 50 | 3213.7 | 3255.6 | +41.9 |
| 51 | 3234.7 | 3276.7 | +42.0 |
| 52 | 3242.8 | 3284.9 | +42.1 |
| 53 | 3550.1 | 3598.6 | +48.6 |
| 54 | 3648.8 | 3698.7 | +49.9 |
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, 2026-10-06 22:24:48 → 2026-10-06 23:09:29, 2681 s, peak 3.21 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest