dibenzofuran+OH C12H8O2
A2_683fc80974 · SMILES Oc1cccc2oc3ccccc3c12 · InChIKey BIFIUYPXCGSSAG-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 | 59.6 | 103.7 | +44.1 |
| 2 | 112.3 | 129.0 | +16.7 |
| 3 | 191.4 | 196.4 | +5.0 |
| 4 | 206.9 | 243.5 | +36.6 |
| 5 | 242.0 | 305.7 | +63.7 |
| 6 | 311.9 | 328.1 | +16.3 |
| 7 | 321.2 | 333.1 | +12.0 |
| 8 | 364.7 | 370.4 | +5.7 |
| 9 | 421.7 | 424.8 | +3.1 |
| 10 | 439.1 | 451.8 | +12.7 |
| 11 | 532.4 | 545.5 | +13.1 |
| 12 | 549.2 | 555.4 | +6.2 |
| 13 | 566.4 | 569.8 | +3.5 |
| 14 | 578.9 | 586.7 | +7.8 |
| 15 | 580.9 | 593.5 | +12.6 |
| 16 | 620.4 | 641.1 | +20.6 |
| 17 | 667.9 | 673.3 | +5.4 |
| 18 | 705.4 | 711.3 | +6.0 |
| 19 | 719.0 | 739.2 | +20.2 |
| 20 | 752.0 | 770.3 | +18.2 |
| 21 | 754.3 | 774.8 | +20.6 |
| 22 | 780.5 | 800.3 | +19.8 |
| 23 | 810.5 | 816.4 | +5.8 |
| 24 | 849.3 | 873.2 | +23.9 |
| 25 | 865.6 | 877.8 | +12.2 |
| 26 | 868.3 | 894.2 | +25.9 |
| 27 | 916.4 | 951.4 | +34.9 |
| 28 | 955.8 | 987.2 | +31.4 |
| 29 | 968.6 | 1001.7 | +33.0 |
| 30 | 1020.5 | 1029.6 | +9.1 |
| 31 | 1043.5 | 1054.6 | +11.0 |
| 32 | 1063.5 | 1073.3 | +9.8 |
| 33 | 1084.9 | 1091.5 | +6.6 |
| 34 | 1139.9 | 1146.1 | +6.3 |
| 35 | 1183.9 | 1179.7 | -4.2 |
| 36 | 1192.7 | 1189.1 | -3.6 |
| 37 | 1197.7 | 1209.0 | +11.3 |
| 38 | 1238.1 | 1254.0 | +15.9 |
| 39 | 1275.9 | 1284.5 | +8.7 |
| 40 | 1309.4 | 1324.2 | +14.8 |
| 41 | 1335.6 | 1338.9 | +3.3 |
| 42 | 1350.7 | 1351.4 | +0.6 |
| 43 | 1386.2 | 1370.7 | -15.5 |
| 44 | 1406.2 | 1382.7 | -23.6 |
| 45 | 1485.1 | 1501.0 | +15.9 |
| 46 | 1500.8 | 1514.6 | +13.9 |
| 47 | 1521.1 | 1537.7 | +16.6 |
| 48 | 1546.3 | 1567.0 | +20.7 |
| 49 | 1636.6 | 1670.4 | +33.8 |
| 50 | 1650.0 | 1683.9 | +33.9 |
| 51 | 1662.3 | 1697.2 | +34.8 |
| 52 | 1688.2 | 1731.9 | +43.7 |
| 53 | 3169.3 | 3215.1 | +45.8 |
| 54 | 3195.9 | 3238.8 | +42.9 |
| 55 | 3198.7 | 3241.4 | +42.7 |
| 56 | 3210.9 | 3253.6 | +42.6 |
| 57 | 3220.5 | 3263.1 | +42.6 |
| 58 | 3225.1 | 3267.9 | +42.8 |
| 59 | 3233.2 | 3275.2 | +42.0 |
| 60 | 3782.3 | 3817.1 | +34.8 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-11 19:26:10 → 2026-10-11 20:37:12, 4261 s, peak 4.16 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest