azulene+CHO C11H8O
B_17265fdf21 · SMILES O=Cc1ccc2cccccc1-2 · InChIKey CZRXLQPVJOJLML-UHFFFAOYSA-N
Cheap level done analytic check agrees
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 | 87.5 | 99.2 | +11.7 |
| 2 | 149.4 | 173.2 | +23.8 |
| 3 | 171.6 | 181.3 | +9.8 |
| 4 | 189.1 | 205.1 | +16.0 |
| 5 | 263.7 | 275.9 | +12.2 |
| 6 | 318.4 | 319.8 | +1.3 |
| 7 | 327.7 | 330.7 | +3.0 |
| 8 | 398.5 | 398.1 | -0.4 |
| 9 | 433.6 | 444.6 | +11.1 |
| 10 | 474.2 | 453.3 | -21.0 |
| 11 | 527.8 | 531.6 | +3.8 |
| 12 | 585.9 | 597.1 | +11.1 |
| 13 | 616.3 | 627.8 | +11.4 |
| 14 | 685.2 | 680.5 | -4.7 |
| 15 | 740.8 | 727.5 | -13.4 |
| 16 | 762.5 | 741.6 | -20.8 |
| 17 | 776.9 | 768.4 | -8.5 |
| 18 | 795.8 | 800.3 | +4.4 |
| 19 | 807.0 | 814.7 | +7.7 |
| 20 | 885.2 | 895.2 | +10.0 |
| 21 | 896.2 | 900.7 | +4.5 |
| 22 | 950.7 | 954.5 | +3.8 |
| 23 | 974.8 | 966.7 | -8.0 |
| 24 | 981.7 | 990.3 | +8.6 |
| 25 | 1003.3 | 1004.4 | +1.1 |
| 26 | 1010.0 | 1029.6 | +19.7 |
| 27 | 1010.2 | 1031.5 | +21.3 |
| 28 | 1015.2 | 1035.3 | +20.0 |
| 29 | 1076.6 | 1043.4 | -33.1 |
| 30 | 1078.8 | 1080.7 | +1.9 |
| 31 | 1203.9 | 1172.5 | -31.3 |
| 32 | 1253.5 | 1248.1 | -5.4 |
| 33 | 1262.0 | 1270.7 | +8.7 |
| 34 | 1330.3 | 1321.0 | -9.3 |
| 35 | 1347.6 | 1339.6 | -8.0 |
| 36 | 1373.6 | 1380.9 | +7.3 |
| 37 | 1416.4 | 1427.6 | +11.1 |
| 38 | 1441.4 | 1451.8 | +10.4 |
| 39 | 1484.0 | 1492.4 | +8.4 |
| 40 | 1490.4 | 1505.3 | +15.0 |
| 41 | 1510.7 | 1524.7 | +14.0 |
| 42 | 1559.7 | 1575.6 | +16.0 |
| 43 | 1596.8 | 1620.4 | +23.6 |
| 44 | 1646.1 | 1687.1 | +41.0 |
| 45 | 1658.9 | 1689.9 | +30.9 |
| 46 | 1761.2 | 1794.1 | +32.9 |
| 47 | 2902.3 | 2954.5 | +52.2 |
| 48 | 3157.4 | 3202.1 | +44.7 |
| 49 | 3163.8 | 3208.2 | +44.4 |
| 50 | 3174.1 | 3218.9 | +44.8 |
| 51 | 3185.8 | 3229.8 | +44.0 |
| 52 | 3192.8 | 3236.4 | +43.6 |
| 53 | 3235.0 | 3275.7 | +40.7 |
| 54 | 3255.9 | 3296.8 | +40.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-26 21:37:20 → 2026-09-26 22:21:52, 2672 s, peak 3.74 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest