benzofuran+OH C8H6O2
B_071cda70d4 · SMILES Oc1ccc2ccoc2c1 · InChIKey UVJMVWURCUYFFK-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)
42 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 | 153.3 | 165.9 | +12.6 |
| 2 | 244.9 | 258.8 | +13.9 |
| 3 | 328.1 | 338.0 | +10.0 |
| 4 | 329.3 | 351.5 | +22.3 |
| 5 | 340.8 | 406.8 | +66.0 |
| 6 | 444.3 | 454.7 | +10.4 |
| 7 | 448.0 | 457.2 | +9.2 |
| 8 | 489.3 | 493.0 | +3.7 |
| 9 | 593.3 | 606.1 | +12.9 |
| 10 | 618.6 | 622.4 | +3.8 |
| 11 | 637.7 | 658.3 | +20.6 |
| 12 | 732.9 | 754.1 | +21.2 |
| 13 | 760.8 | 771.7 | +10.9 |
| 14 | 766.1 | 783.5 | +17.5 |
| 15 | 801.2 | 816.5 | +15.4 |
| 16 | 809.9 | 825.3 | +15.4 |
| 17 | 848.7 | 871.6 | +22.9 |
| 18 | 852.9 | 892.4 | +39.4 |
| 19 | 906.2 | 912.5 | +6.3 |
| 20 | 919.2 | 954.7 | +35.5 |
| 21 | 971.6 | 979.2 | +7.6 |
| 22 | 1064.0 | 1078.3 | +14.4 |
| 23 | 1125.6 | 1132.2 | +6.6 |
| 24 | 1160.3 | 1162.4 | +2.0 |
| 25 | 1185.1 | 1195.5 | +10.4 |
| 26 | 1211.4 | 1221.4 | +9.9 |
| 27 | 1239.7 | 1250.8 | +11.1 |
| 28 | 1302.3 | 1306.5 | +4.2 |
| 29 | 1329.0 | 1349.1 | +20.0 |
| 30 | 1375.2 | 1379.1 | +4.0 |
| 31 | 1414.3 | 1400.4 | -13.9 |
| 32 | 1489.4 | 1505.7 | +16.3 |
| 33 | 1552.8 | 1573.3 | +20.5 |
| 34 | 1598.3 | 1623.5 | +25.1 |
| 35 | 1647.2 | 1680.7 | +33.5 |
| 36 | 1687.8 | 1727.3 | +39.5 |
| 37 | 3168.8 | 3213.1 | +44.2 |
| 38 | 3202.9 | 3246.1 | +43.2 |
| 39 | 3238.4 | 3280.4 | +42.1 |
| 40 | 3266.0 | 3305.9 | +39.9 |
| 41 | 3300.0 | 3339.4 | +39.3 |
| 42 | 3756.0 | 3795.1 | +39.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-25 21:03:32 → 2026-09-25 21:22:52, 1159 s, peak 2.66 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest