furan+OH C4H4O2
B_1d3667a375 · SMILES Oc1ccoc1 · InChIKey RNWIJLZQJSGBCU-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
24 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 | 285.6 | 332.4 | +46.7 |
| 2 | 331.7 | 382.1 | +50.4 |
| 3 | 399.0 | 410.1 | +11.2 |
| 4 | 606.2 | 618.3 | +12.1 |
| 5 | 627.3 | 651.3 | +24.0 |
| 6 | 667.9 | 671.6 | +3.7 |
| 7 | 674.1 | 713.3 | +39.2 |
| 8 | 754.8 | 778.6 | +23.9 |
| 9 | 830.3 | 868.8 | +38.5 |
| 10 | 880.7 | 887.1 | +6.4 |
| 11 | 1004.1 | 1013.7 | +9.7 |
| 12 | 1059.0 | 1067.6 | +8.5 |
| 13 | 1092.1 | 1098.9 | +6.9 |
| 14 | 1184.0 | 1207.6 | +23.6 |
| 15 | 1230.6 | 1243.4 | +12.8 |
| 16 | 1293.2 | 1303.7 | +10.5 |
| 17 | 1344.7 | 1354.0 | +9.4 |
| 18 | 1486.8 | 1511.8 | +25.0 |
| 19 | 1559.9 | 1579.5 | +19.7 |
| 20 | 1668.1 | 1696.7 | +28.7 |
| 21 | 3277.8 | 3317.4 | +39.6 |
| 22 | 3296.9 | 3336.2 | +39.3 |
| 23 | 3303.0 | 3342.4 | +39.4 |
| 24 | 3756.6 | 3796.1 | +39.5 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-05 15:06:01 → 2026-10-05 15:11:28, 327 s, peak 1.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest