dibenzofuran+OH C12H8O2
A2_94546d1c5a · SMILES Oc1ccc2oc3ccccc3c2c1 · InChIKey HGIDRHWWNZRUEP-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 95.4 | 106.0 | +10.6 |
| 2 | 133.7 | 143.8 | +10.2 |
| 3 | 186.7 | 192.5 | +5.9 |
| 4 | 231.7 | 241.6 | +9.9 |
| 5 | 301.8 | 313.1 | +11.2 |
| 6 | 333.1 | 395.6 | +62.5 |
| 7 | 386.1 | 406.2 | +20.2 |
| 8 | 396.8 | 408.9 | +12.1 |
| 9 | 403.2 | 414.3 | +11.1 |
| 10 | 434.0 | 444.3 | +10.3 |
| 11 | 452.1 | 457.3 | +5.2 |
| 12 | 526.7 | 530.7 | +4.0 |
| 13 | 544.6 | 550.0 | +5.5 |
| 14 | 573.6 | 587.4 | +13.7 |
| 15 | 618.9 | 632.2 | +13.3 |
| 16 | 635.4 | 640.0 | +4.6 |
| 17 | 653.9 | 658.3 | +4.4 |
| 18 | 723.3 | 744.9 | +21.6 |
| 19 | 748.9 | 754.8 | +5.9 |
| 20 | 757.6 | 776.6 | +19.1 |
| 21 | 766.6 | 781.5 | +14.9 |
| 22 | 826.3 | 835.3 | +9.0 |
| 23 | 827.9 | 842.5 | +14.6 |
| 24 | 830.3 | 856.9 | +26.6 |
| 25 | 866.7 | 874.0 | +7.3 |
| 26 | 866.9 | 885.3 | +18.4 |
| 27 | 920.6 | 930.3 | +9.7 |
| 28 | 932.3 | 962.5 | +30.2 |
| 29 | 938.2 | 964.1 | +25.9 |
| 30 | 972.0 | 1003.9 | +31.9 |
| 31 | 1032.8 | 1041.7 | +8.9 |
| 32 | 1047.4 | 1054.5 | +7.0 |
| 33 | 1130.8 | 1134.0 | +3.2 |
| 34 | 1141.6 | 1146.0 | +4.5 |
| 35 | 1183.9 | 1181.3 | -2.6 |
| 36 | 1202.5 | 1214.1 | +11.7 |
| 37 | 1218.2 | 1229.2 | +11.1 |
| 38 | 1228.9 | 1242.4 | +13.5 |
| 39 | 1270.3 | 1283.4 | +13.1 |
| 40 | 1289.7 | 1301.1 | +11.4 |
| 41 | 1316.3 | 1316.7 | +0.3 |
| 42 | 1355.3 | 1348.6 | -6.7 |
| 43 | 1383.0 | 1358.0 | -24.9 |
| 44 | 1415.4 | 1403.3 | -12.2 |
| 45 | 1492.4 | 1506.4 | +14.0 |
| 46 | 1501.1 | 1516.9 | +15.8 |
| 47 | 1525.7 | 1544.3 | +18.6 |
| 48 | 1536.2 | 1559.7 | +23.5 |
| 49 | 1640.7 | 1673.9 | +33.3 |
| 50 | 1656.8 | 1690.3 | +33.5 |
| 51 | 1660.5 | 1696.4 | +36.0 |
| 52 | 1687.8 | 1733.7 | +45.8 |
| 53 | 3175.4 | 3219.6 | +44.2 |
| 54 | 3187.6 | 3230.7 | +43.0 |
| 55 | 3197.3 | 3240.4 | +43.2 |
| 56 | 3209.8 | 3252.4 | +42.6 |
| 57 | 3215.0 | 3257.4 | +42.4 |
| 58 | 3223.8 | 3266.5 | +42.7 |
| 59 | 3229.1 | 3271.6 | +42.5 |
| 60 | 3754.5 | 3793.7 | +39.3 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-13 01:33:40 → 2026-10-13 03:35:38, 7313 s, peak 4.09 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest