azulene+NH2 C10H9N
B_78f8233b4c · SMILES Nc1cc2cccccc-2c1 · InChIKey URSBMMUQJIMLKA-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 | 118.6 | 128.8 | +10.2 |
| 2 | 166.2 | 177.1 | +10.9 |
| 3 | 251.0 | 253.0 | +2.0 |
| 4 | 258.9 | 266.8 | +7.9 |
| 5 | 377.2 | 393.9 | +16.7 |
| 6 | 393.5 | 400.9 | +7.4 |
| 7 | 416.0 | 423.5 | +7.6 |
| 8 | 424.4 | 433.7 | +9.4 |
| 9 | 432.4 | 436.2 | +3.8 |
| 10 | 498.7 | 470.1 | -28.6 |
| 11 | 514.0 | 522.7 | +8.7 |
| 12 | 598.3 | 601.3 | +3.0 |
| 13 | 607.3 | 624.4 | +17.2 |
| 14 | 667.4 | 680.6 | +13.3 |
| 15 | 705.8 | 695.1 | -10.6 |
| 16 | 744.6 | 715.8 | -28.8 |
| 17 | 748.0 | 754.1 | +6.1 |
| 18 | 756.9 | 759.3 | +2.4 |
| 19 | 777.1 | 765.9 | -11.1 |
| 20 | 787.1 | 804.8 | +17.7 |
| 21 | 875.5 | 895.4 | +19.9 |
| 22 | 910.2 | 912.6 | +2.3 |
| 23 | 952.9 | 960.1 | +7.2 |
| 24 | 961.9 | 974.2 | +12.3 |
| 25 | 985.4 | 979.9 | -5.5 |
| 26 | 998.4 | 1017.4 | +19.0 |
| 27 | 1009.8 | 1018.4 | +8.6 |
| 28 | 1050.6 | 1031.5 | -19.0 |
| 29 | 1095.8 | 1105.8 | +10.0 |
| 30 | 1204.6 | 1165.8 | -38.8 |
| 31 | 1205.2 | 1208.4 | +3.1 |
| 32 | 1255.4 | 1230.3 | -25.1 |
| 33 | 1261.2 | 1267.1 | +5.9 |
| 34 | 1329.6 | 1306.1 | -23.6 |
| 35 | 1345.3 | 1339.4 | -5.9 |
| 36 | 1402.6 | 1422.9 | +20.3 |
| 37 | 1438.1 | 1442.5 | +4.4 |
| 38 | 1446.1 | 1462.1 | +16.0 |
| 39 | 1511.0 | 1520.4 | +9.4 |
| 40 | 1568.2 | 1580.1 | +11.9 |
| 41 | 1572.4 | 1589.7 | +17.3 |
| 42 | 1604.6 | 1628.9 | +24.3 |
| 43 | 1644.3 | 1687.5 | +43.3 |
| 44 | 1661.0 | 1688.1 | +27.2 |
| 45 | 1691.8 | 1710.1 | +18.3 |
| 46 | 3145.5 | 3191.2 | +45.7 |
| 47 | 3147.6 | 3193.8 | +46.2 |
| 48 | 3157.8 | 3203.3 | +45.5 |
| 49 | 3171.5 | 3216.4 | +44.9 |
| 50 | 3183.2 | 3227.3 | +44.1 |
| 51 | 3225.3 | 3267.7 | +42.4 |
| 52 | 3226.5 | 3269.0 | +42.5 |
| 53 | 3567.0 | 3614.2 | +47.1 |
| 54 | 3669.6 | 3718.1 | +48.5 |
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 19:17:39 → 2026-10-06 20:00:41, 2581 s, peak 3.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest