azulene+OH C10H8O
B_0a482de015 · SMILES Oc1ccc2cccccc1-2 · InChIKey VETGQECQXHDROF-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)
51 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 | 97.3 | 117.9 | +20.5 |
| 2 | 172.0 | 190.8 | +18.8 |
| 3 | 206.8 | 244.8 | +38.0 |
| 4 | 246.8 | 283.3 | +36.6 |
| 5 | 293.5 | 289.6 | -3.9 |
| 6 | 329.5 | 309.1 | -20.4 |
| 7 | 405.3 | 343.9 | -61.4 |
| 8 | 433.5 | 406.4 | -27.1 |
| 9 | 451.9 | 465.1 | +13.2 |
| 10 | 502.4 | 466.7 | -35.7 |
| 11 | 584.7 | 590.5 | +5.8 |
| 12 | 627.9 | 601.2 | -26.6 |
| 13 | 656.3 | 646.6 | -9.7 |
| 14 | 695.0 | 682.1 | -12.9 |
| 15 | 708.4 | 708.3 | -0.2 |
| 16 | 750.7 | 710.5 | -40.3 |
| 17 | 770.7 | 766.9 | -3.8 |
| 18 | 780.6 | 796.2 | +15.7 |
| 19 | 854.2 | 861.4 | +7.3 |
| 20 | 897.4 | 873.8 | -23.6 |
| 21 | 897.6 | 906.9 | +9.3 |
| 22 | 963.1 | 927.9 | -35.1 |
| 23 | 967.3 | 981.6 | +14.3 |
| 24 | 979.0 | 990.0 | +10.9 |
| 25 | 996.9 | 1004.5 | +7.7 |
| 26 | 1018.0 | 1032.8 | +14.9 |
| 27 | 1042.5 | 1048.9 | +6.4 |
| 28 | 1071.1 | 1077.8 | +6.7 |
| 29 | 1183.6 | 1165.8 | -17.8 |
| 30 | 1203.6 | 1220.0 | +16.3 |
| 31 | 1255.6 | 1264.3 | +8.6 |
| 32 | 1278.3 | 1274.5 | -3.8 |
| 33 | 1334.5 | 1325.9 | -8.6 |
| 34 | 1346.8 | 1350.4 | +3.6 |
| 35 | 1400.8 | 1409.6 | +8.8 |
| 36 | 1439.4 | 1455.9 | +16.6 |
| 37 | 1477.7 | 1483.0 | +5.3 |
| 38 | 1506.7 | 1518.0 | +11.3 |
| 39 | 1521.2 | 1543.8 | +22.6 |
| 40 | 1587.0 | 1610.2 | +23.2 |
| 41 | 1600.1 | 1624.8 | +24.7 |
| 42 | 1648.4 | 1688.5 | +40.1 |
| 43 | 1667.5 | 1697.5 | +29.9 |
| 44 | 3110.1 | 3159.1 | +49.1 |
| 45 | 3149.9 | 3195.4 | +45.5 |
| 46 | 3156.6 | 3201.7 | +45.1 |
| 47 | 3180.1 | 3224.2 | +44.2 |
| 48 | 3188.3 | 3231.9 | +43.6 |
| 49 | 3233.7 | 3275.0 | +41.3 |
| 50 | 3250.4 | 3291.9 | +41.5 |
| 51 | 3755.8 | 3793.8 | +38.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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-hel1-18, 2026-09-26 03:43:33 → 2026-09-26 04:13:44, 1810 s, peak 3.29 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest