dibenzofuran+OH C12H8O2
A2_843b0c7ea2 · SMILES Oc1ccc2c(c1)oc1ccccc12 · InChIKey GOQIZPVZGYUGIA-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 | 82.6 | 96.2 | +13.6 |
| 2 | 148.2 | 159.7 | +11.5 |
| 3 | 193.2 | 199.4 | +6.2 |
| 4 | 225.1 | 237.8 | +12.7 |
| 5 | 315.9 | 326.4 | +10.5 |
| 6 | 354.7 | 363.6 | +8.9 |
| 7 | 358.2 | 372.1 | +13.9 |
| 8 | 363.6 | 425.9 | +62.2 |
| 9 | 419.2 | 428.8 | +9.6 |
| 10 | 446.6 | 460.7 | +14.1 |
| 11 | 453.9 | 466.3 | +12.4 |
| 12 | 545.5 | 551.0 | +5.5 |
| 13 | 561.1 | 565.1 | +4.0 |
| 14 | 577.6 | 592.9 | +15.3 |
| 15 | 591.7 | 594.5 | +2.8 |
| 16 | 639.1 | 655.4 | +16.3 |
| 17 | 677.7 | 682.9 | +5.2 |
| 18 | 723.7 | 745.6 | +21.9 |
| 19 | 750.2 | 756.1 | +6.0 |
| 20 | 754.1 | 775.9 | +21.8 |
| 21 | 764.1 | 781.1 | +17.0 |
| 22 | 791.1 | 798.3 | +7.2 |
| 23 | 818.1 | 841.9 | +23.8 |
| 24 | 828.0 | 850.7 | +22.8 |
| 25 | 863.7 | 871.4 | +7.7 |
| 26 | 866.6 | 889.8 | +23.1 |
| 27 | 929.4 | 964.6 | +35.2 |
| 28 | 942.5 | 975.4 | +32.9 |
| 29 | 970.1 | 987.8 | +17.7 |
| 30 | 976.8 | 1003.6 | +26.8 |
| 31 | 1022.4 | 1030.5 | +8.1 |
| 32 | 1046.1 | 1052.6 | +6.5 |
| 33 | 1128.2 | 1134.9 | +6.7 |
| 34 | 1147.0 | 1151.3 | +4.3 |
| 35 | 1185.5 | 1180.5 | -4.9 |
| 36 | 1190.0 | 1199.1 | +9.1 |
| 37 | 1203.5 | 1218.8 | +15.3 |
| 38 | 1225.7 | 1232.7 | +7.1 |
| 39 | 1247.6 | 1257.8 | +10.3 |
| 40 | 1310.2 | 1318.9 | +8.6 |
| 41 | 1342.3 | 1341.0 | -1.3 |
| 42 | 1349.3 | 1352.1 | +2.8 |
| 43 | 1384.2 | 1367.2 | -17.0 |
| 44 | 1417.1 | 1400.7 | -16.4 |
| 45 | 1487.7 | 1503.6 | +15.9 |
| 46 | 1511.1 | 1524.5 | +13.4 |
| 47 | 1516.5 | 1533.5 | +17.0 |
| 48 | 1546.2 | 1569.1 | +22.9 |
| 49 | 1638.2 | 1672.0 | +33.8 |
| 50 | 1652.9 | 1685.5 | +32.6 |
| 51 | 1664.8 | 1700.6 | +35.8 |
| 52 | 1690.5 | 1734.0 | +43.6 |
| 53 | 3187.5 | 3230.5 | +42.9 |
| 54 | 3197.6 | 3240.9 | +43.4 |
| 55 | 3198.8 | 3241.8 | +43.1 |
| 56 | 3200.0 | 3244.7 | +44.7 |
| 57 | 3209.3 | 3252.0 | +42.7 |
| 58 | 3222.4 | 3264.9 | +42.5 |
| 59 | 3223.7 | 3266.2 | +42.5 |
| 60 | 3752.0 | 3791.6 | +39.5 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: Asus18, 2026-10-12 15:13:51 → 2026-10-12 17:23:07, 7755 s, peak 4.08 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest