azulene+CONH2 C11H9NO
B_dbafa5e87e · SMILES NC(=O)c1cc2cccccc-2c1 · InChIKey NAKHLHGIRYQKOY-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 | 50.2 | 85.6 | +35.4 |
| 2 | 82.6 | 97.1 | +14.5 |
| 3 | 140.5 | 150.4 | +9.9 |
| 4 | 174.2 | 182.8 | +8.6 |
| 5 | 225.0 | 236.5 | +11.5 |
| 6 | 315.8 | 318.0 | +2.2 |
| 7 | 332.2 | 329.0 | -3.3 |
| 8 | 355.7 | 361.6 | +5.9 |
| 9 | 387.5 | 413.6 | +26.1 |
| 10 | 432.5 | 442.3 | +9.8 |
| 11 | 451.6 | 444.2 | -7.4 |
| 12 | 465.6 | 459.1 | -6.5 |
| 13 | 522.5 | 536.3 | +13.8 |
| 14 | 561.9 | 567.7 | +5.8 |
| 15 | 593.5 | 608.4 | +14.9 |
| 16 | 620.9 | 630.3 | +9.4 |
| 17 | 651.5 | 638.3 | -13.2 |
| 18 | 723.8 | 664.3 | -59.5 |
| 19 | 729.5 | 725.9 | -3.6 |
| 20 | 752.3 | 739.7 | -12.6 |
| 21 | 763.7 | 762.3 | -1.4 |
| 22 | 771.8 | 784.9 | +13.1 |
| 23 | 794.0 | 810.7 | +16.7 |
| 24 | 857.3 | 875.3 | +18.0 |
| 25 | 886.8 | 903.7 | +16.9 |
| 26 | 901.9 | 905.3 | +3.4 |
| 27 | 941.2 | 942.4 | +1.2 |
| 28 | 982.4 | 951.8 | -30.6 |
| 29 | 984.5 | 992.1 | +7.6 |
| 30 | 1000.6 | 1009.0 | +8.4 |
| 31 | 1010.3 | 1027.6 | +17.3 |
| 32 | 1061.4 | 1040.3 | -21.1 |
| 33 | 1100.4 | 1112.8 | +12.4 |
| 34 | 1126.7 | 1131.2 | +4.5 |
| 35 | 1163.6 | 1137.3 | -26.3 |
| 36 | 1248.5 | 1221.4 | -27.1 |
| 37 | 1255.7 | 1262.2 | +6.5 |
| 38 | 1305.5 | 1302.4 | -3.1 |
| 39 | 1323.4 | 1327.5 | +4.1 |
| 40 | 1337.1 | 1339.2 | +2.1 |
| 41 | 1390.1 | 1414.3 | +24.2 |
| 42 | 1420.0 | 1432.4 | +12.3 |
| 43 | 1447.9 | 1461.3 | +13.4 |
| 44 | 1502.3 | 1508.3 | +6.1 |
| 45 | 1535.0 | 1543.2 | +8.2 |
| 46 | 1545.6 | 1573.8 | +28.2 |
| 47 | 1599.1 | 1624.3 | +25.2 |
| 48 | 1643.3 | 1665.7 | +22.4 |
| 49 | 1651.2 | 1686.7 | +35.5 |
| 50 | 1659.2 | 1692.7 | +33.5 |
| 51 | 1780.5 | 1814.5 | +34.0 |
| 52 | 3152.0 | 3197.1 | +45.1 |
| 53 | 3156.4 | 3201.3 | +45.0 |
| 54 | 3162.6 | 3207.4 | +44.8 |
| 55 | 3182.1 | 3225.8 | +43.8 |
| 56 | 3190.6 | 3233.8 | +43.3 |
| 57 | 3228.5 | 3271.4 | +42.9 |
| 58 | 3262.0 | 3303.4 | +41.4 |
| 59 | 3578.4 | 3626.8 | +48.5 |
| 60 | 3699.3 | 3748.0 | +48.7 |
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 17:45:59 → 2026-10-07 18:54:18, 4098 s, peak 3.94 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest