azulene+CONH2 C11H9NO
B_9e023162d4 · SMILES NC(=O)c1cccc2cccc-2c1 · InChIKey GGALNBJCICGQNL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 65.8 | 93.8 | +28.0 |
| 2 | 89.1 | 106.7 | +17.6 |
| 3 | 172.1 | 183.2 | +11.1 |
| 4 | 190.9 | 199.2 | +8.2 |
| 5 | 220.8 | 229.3 | +8.4 |
| 6 | 305.0 | 304.1 | -0.9 |
| 7 | 336.4 | 339.4 | +3.0 |
| 8 | 363.6 | 368.6 | +5.0 |
| 9 | 420.0 | 422.6 | +2.6 |
| 10 | 434.4 | 440.4 | +6.0 |
| 11 | 464.5 | 476.0 | +11.5 |
| 12 | 516.5 | 493.5 | -23.0 |
| 13 | 546.8 | 535.9 | -10.9 |
| 14 | 565.3 | 579.7 | +14.3 |
| 15 | 575.6 | 591.0 | +15.4 |
| 16 | 626.6 | 618.9 | -7.7 |
| 17 | 652.8 | 643.5 | -9.2 |
| 18 | 732.3 | 683.4 | -48.9 |
| 19 | 738.2 | 732.2 | -6.0 |
| 20 | 761.4 | 766.9 | +5.5 |
| 21 | 784.9 | 790.4 | +5.5 |
| 22 | 797.6 | 803.7 | +6.1 |
| 23 | 803.0 | 819.0 | +16.0 |
| 24 | 840.7 | 845.0 | +4.3 |
| 25 | 844.4 | 859.4 | +15.0 |
| 26 | 941.1 | 917.5 | -23.6 |
| 27 | 950.6 | 961.1 | +10.5 |
| 28 | 977.1 | 967.9 | -9.2 |
| 29 | 994.9 | 996.8 | +1.9 |
| 30 | 1006.1 | 1016.5 | +10.4 |
| 31 | 1048.1 | 1029.8 | -18.3 |
| 32 | 1059.7 | 1073.7 | +14.0 |
| 33 | 1089.0 | 1091.7 | +2.8 |
| 34 | 1092.9 | 1097.2 | +4.3 |
| 35 | 1120.0 | 1131.6 | +11.6 |
| 36 | 1209.7 | 1191.5 | -18.2 |
| 37 | 1260.4 | 1234.0 | -26.4 |
| 38 | 1301.2 | 1303.2 | +2.0 |
| 39 | 1315.9 | 1323.5 | +7.6 |
| 40 | 1344.5 | 1338.0 | -6.5 |
| 41 | 1367.6 | 1393.9 | +26.2 |
| 42 | 1424.7 | 1422.0 | -2.7 |
| 43 | 1439.4 | 1457.2 | +17.8 |
| 44 | 1480.6 | 1496.2 | +15.6 |
| 45 | 1512.5 | 1527.3 | +14.8 |
| 46 | 1547.4 | 1557.7 | +10.2 |
| 47 | 1577.0 | 1599.1 | +22.1 |
| 48 | 1642.5 | 1662.1 | +19.6 |
| 49 | 1653.0 | 1690.8 | +37.8 |
| 50 | 1665.1 | 1695.8 | +30.7 |
| 51 | 1779.1 | 1810.4 | +31.3 |
| 52 | 3153.3 | 3198.6 | +45.3 |
| 53 | 3170.8 | 3216.7 | +45.8 |
| 54 | 3186.6 | 3232.7 | +46.1 |
| 55 | 3188.1 | 3233.6 | +45.4 |
| 56 | 3221.5 | 3262.5 | +41.1 |
| 57 | 3238.0 | 3279.3 | +41.3 |
| 58 | 3247.8 | 3289.1 | +41.3 |
| 59 | 3571.7 | 3620.6 | +48.9 |
| 60 | 3687.6 | 3737.1 | +49.5 |
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, 2026-10-07 06:43:57 → 2026-10-07 07:53:03, 4146 s, peak 3.99 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest