azulene+F C10H7F
B_0068dd87ee · SMILES Fc1cccc2cccc-2c1 · InChIKey NULHJVMZVKPFPX-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)
48 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 | 125.2 | 138.3 | +13.1 |
| 2 | 173.2 | 188.5 | +15.3 |
| 3 | 278.0 | 284.1 | +6.0 |
| 4 | 301.4 | 290.8 | -10.7 |
| 5 | 351.6 | 343.4 | -8.2 |
| 6 | 369.0 | 357.6 | -11.5 |
| 7 | 407.5 | 404.5 | -3.0 |
| 8 | 491.2 | 495.6 | +4.5 |
| 9 | 505.1 | 503.1 | -2.0 |
| 10 | 567.6 | 529.2 | -38.5 |
| 11 | 616.1 | 584.4 | -31.6 |
| 12 | 631.5 | 635.5 | +4.0 |
| 13 | 727.7 | 670.1 | -57.6 |
| 14 | 745.6 | 731.4 | -14.2 |
| 15 | 768.2 | 784.3 | +16.1 |
| 16 | 784.3 | 798.3 | +14.0 |
| 17 | 804.2 | 805.3 | +1.2 |
| 18 | 826.2 | 845.1 | +18.9 |
| 19 | 854.3 | 856.1 | +1.8 |
| 20 | 928.0 | 897.6 | -30.5 |
| 21 | 940.0 | 943.4 | +3.5 |
| 22 | 951.8 | 973.8 | +22.0 |
| 23 | 965.7 | 976.2 | +10.5 |
| 24 | 992.4 | 977.3 | -15.1 |
| 25 | 1037.4 | 1018.7 | -18.8 |
| 26 | 1082.0 | 1091.6 | +9.6 |
| 27 | 1094.2 | 1102.1 | +7.9 |
| 28 | 1156.0 | 1144.9 | -11.1 |
| 29 | 1201.9 | 1199.1 | -2.8 |
| 30 | 1251.3 | 1240.9 | -10.4 |
| 31 | 1303.0 | 1297.5 | -5.4 |
| 32 | 1318.1 | 1322.7 | +4.6 |
| 33 | 1330.4 | 1333.1 | +2.7 |
| 34 | 1414.2 | 1413.9 | -0.3 |
| 35 | 1431.8 | 1449.7 | +17.9 |
| 36 | 1483.7 | 1499.7 | +16.0 |
| 37 | 1510.6 | 1526.6 | +16.0 |
| 38 | 1557.0 | 1567.0 | +10.1 |
| 39 | 1584.7 | 1610.8 | +26.2 |
| 40 | 1652.2 | 1692.6 | +40.5 |
| 41 | 1670.7 | 1704.7 | +33.9 |
| 42 | 3158.0 | 3203.0 | +45.0 |
| 43 | 3182.7 | 3226.8 | +44.1 |
| 44 | 3183.4 | 3227.8 | +44.5 |
| 45 | 3199.2 | 3242.7 | +43.5 |
| 46 | 3220.0 | 3261.3 | +41.4 |
| 47 | 3238.6 | 3280.1 | +41.5 |
| 48 | 3247.2 | 3288.7 | +41.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-14, 2026-09-27 11:18:19 → 2026-09-27 11:52:19, 2039 s, peak 3.3 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest