furan+CH3 C5H6O
B_29ee41c012 · SMILES Cc1ccco1 · InChIKey VQKFNUFAXTZWDK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
30 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 | 128.2 | 115.8 | -12.5 |
| 2 | 241.4 | 253.0 | +11.6 |
| 3 | 335.9 | 338.3 | +2.4 |
| 4 | 613.8 | 628.6 | +14.8 |
| 5 | 638.6 | 656.9 | +18.2 |
| 6 | 659.5 | 666.4 | +6.9 |
| 7 | 730.8 | 761.5 | +30.7 |
| 8 | 805.6 | 833.0 | +27.4 |
| 9 | 858.7 | 893.0 | +34.4 |
| 10 | 902.0 | 906.2 | +4.3 |
| 11 | 943.4 | 951.1 | +7.7 |
| 12 | 1002.0 | 1005.9 | +3.9 |
| 13 | 1046.3 | 1053.5 | +7.2 |
| 14 | 1081.6 | 1087.2 | +5.7 |
| 15 | 1124.2 | 1134.8 | +10.6 |
| 16 | 1186.8 | 1191.9 | +5.1 |
| 17 | 1252.7 | 1268.9 | +16.2 |
| 18 | 1269.4 | 1279.8 | +10.4 |
| 19 | 1429.0 | 1444.5 | +15.4 |
| 20 | 1446.3 | 1456.8 | +10.5 |
| 21 | 1503.7 | 1505.7 | +2.1 |
| 22 | 1519.6 | 1531.9 | +12.3 |
| 23 | 1561.3 | 1582.7 | +21.5 |
| 24 | 1657.9 | 1685.0 | +27.1 |
| 25 | 3043.7 | 3079.4 | +35.7 |
| 26 | 3092.9 | 3144.7 | +51.8 |
| 27 | 3139.2 | 3184.8 | +45.6 |
| 28 | 3259.8 | 3299.9 | +40.2 |
| 29 | 3271.6 | 3311.9 | +40.3 |
| 30 | 3300.8 | 3340.2 | +39.4 |
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 21:08:46 → 2026-10-05 21:16:38, 471 s, peak 1.34 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest