azulene+F C10H7F
B_0325730e3b · SMILES Fc1ccc2cccc-2cc1 · InChIKey RPBDEJNKHCPNMX-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 | 116.1 | 128.6 | +12.5 |
| 2 | 171.1 | 179.3 | +8.3 |
| 3 | 270.1 | 275.7 | +5.7 |
| 4 | 322.8 | 327.4 | +4.6 |
| 5 | 360.4 | 360.3 | -0.2 |
| 6 | 375.6 | 381.1 | +5.5 |
| 7 | 394.7 | 404.1 | +9.5 |
| 8 | 437.6 | 450.3 | +12.7 |
| 9 | 559.1 | 491.6 | -67.6 |
| 10 | 592.4 | 608.9 | +16.6 |
| 11 | 653.8 | 672.8 | +19.0 |
| 12 | 677.1 | 680.7 | +3.5 |
| 13 | 726.2 | 684.3 | -41.9 |
| 14 | 743.6 | 727.9 | -15.7 |
| 15 | 757.8 | 745.0 | -12.8 |
| 16 | 771.3 | 782.8 | +11.5 |
| 17 | 788.8 | 808.8 | +20.0 |
| 18 | 840.0 | 846.3 | +6.3 |
| 19 | 852.0 | 867.8 | +15.8 |
| 20 | 854.0 | 870.0 | +16.0 |
| 21 | 933.7 | 920.0 | -13.7 |
| 22 | 937.0 | 943.6 | +6.6 |
| 23 | 987.2 | 960.7 | -26.6 |
| 24 | 988.7 | 1015.7 | +27.0 |
| 25 | 1049.7 | 1017.1 | -32.6 |
| 26 | 1092.5 | 1089.2 | -3.3 |
| 27 | 1093.0 | 1098.3 | +5.3 |
| 28 | 1203.3 | 1207.9 | +4.6 |
| 29 | 1235.6 | 1234.2 | -1.4 |
| 30 | 1257.7 | 1239.5 | -18.2 |
| 31 | 1291.7 | 1267.4 | -24.3 |
| 32 | 1312.5 | 1324.4 | +11.9 |
| 33 | 1343.5 | 1335.0 | -8.5 |
| 34 | 1394.8 | 1397.0 | +2.2 |
| 35 | 1436.2 | 1455.6 | +19.3 |
| 36 | 1466.3 | 1479.2 | +12.9 |
| 37 | 1507.3 | 1525.1 | +17.8 |
| 38 | 1556.3 | 1564.7 | +8.4 |
| 39 | 1604.9 | 1630.9 | +26.0 |
| 40 | 1655.7 | 1688.1 | +32.3 |
| 41 | 1659.8 | 1696.7 | +36.9 |
| 42 | 3162.8 | 3208.1 | +45.3 |
| 43 | 3163.3 | 3208.4 | +45.1 |
| 44 | 3205.9 | 3249.3 | +43.4 |
| 45 | 3207.1 | 3250.1 | +43.0 |
| 46 | 3220.1 | 3261.2 | +41.2 |
| 47 | 3234.9 | 3276.5 | +41.6 |
| 48 | 3245.2 | 3286.6 | +41.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-21, 2026-09-25 09:00:29 → 2026-09-25 09:32:52, 1943 s, peak 3.35 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest