benzofuran+F C8H5FO
B_0f32053d3a · SMILES Fc1cccc2ccoc12 · InChIKey WPCSQSMSSNPKKB-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)
39 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 | 190.1 | 203.7 | +13.6 |
| 2 | 213.5 | 226.4 | +12.9 |
| 3 | 265.6 | 271.8 | +6.2 |
| 4 | 300.6 | 312.1 | +11.5 |
| 5 | 480.4 | 485.4 | +5.1 |
| 6 | 508.9 | 511.5 | +2.7 |
| 7 | 538.3 | 552.0 | +13.7 |
| 8 | 575.6 | 592.7 | +17.1 |
| 9 | 610.0 | 620.0 | +10.0 |
| 10 | 614.4 | 627.4 | +13.0 |
| 11 | 680.5 | 686.0 | +5.5 |
| 12 | 724.6 | 746.1 | +21.5 |
| 13 | 764.9 | 780.5 | +15.6 |
| 14 | 788.9 | 810.9 | +21.9 |
| 15 | 854.6 | 860.3 | +5.7 |
| 16 | 860.9 | 898.9 | +38.0 |
| 17 | 879.8 | 900.2 | +20.4 |
| 18 | 894.4 | 915.4 | +21.0 |
| 19 | 955.0 | 985.3 | +30.3 |
| 20 | 1063.0 | 1072.3 | +9.2 |
| 21 | 1074.3 | 1083.0 | +8.7 |
| 22 | 1084.4 | 1094.5 | +10.1 |
| 23 | 1163.1 | 1165.8 | +2.7 |
| 24 | 1196.7 | 1197.2 | +0.5 |
| 25 | 1232.9 | 1246.2 | +13.3 |
| 26 | 1285.4 | 1294.7 | +9.3 |
| 27 | 1314.8 | 1324.9 | +10.1 |
| 28 | 1374.6 | 1366.1 | -8.5 |
| 29 | 1405.8 | 1401.0 | -4.8 |
| 30 | 1475.3 | 1493.1 | +17.8 |
| 31 | 1538.0 | 1557.0 | +19.1 |
| 32 | 1601.2 | 1624.2 | +23.0 |
| 33 | 1650.3 | 1685.2 | +35.0 |
| 34 | 1682.4 | 1721.8 | +39.4 |
| 35 | 3196.4 | 3239.1 | +42.6 |
| 36 | 3212.4 | 3255.1 | +42.7 |
| 37 | 3225.2 | 3267.5 | +42.4 |
| 38 | 3269.9 | 3309.4 | +39.5 |
| 39 | 3301.1 | 3340.1 | +39.0 |
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-hel1-16, 2026-09-26 19:58:08 → 2026-09-26 20:15:56, 1067 s, peak 2.56 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest