dibenzofuran+F C12H7FO
A2_c97be9664f · SMILES Fc1ccc2c(c1)oc1ccccc12 · InChIKey CBVHWGKANITCQP-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
57 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 | 84.0 | 96.2 | +12.2 |
| 2 | 148.9 | 159.8 | +10.9 |
| 3 | 193.8 | 199.3 | +5.5 |
| 4 | 229.0 | 240.4 | +11.4 |
| 5 | 319.4 | 329.4 | +10.0 |
| 6 | 352.4 | 356.8 | +4.4 |
| 7 | 364.6 | 376.7 | +12.1 |
| 8 | 417.8 | 422.5 | +4.7 |
| 9 | 448.7 | 462.9 | +14.2 |
| 10 | 454.9 | 466.6 | +11.7 |
| 11 | 544.6 | 549.1 | +4.5 |
| 12 | 557.9 | 561.6 | +3.7 |
| 13 | 577.1 | 590.6 | +13.5 |
| 14 | 588.1 | 592.2 | +4.1 |
| 15 | 625.5 | 643.3 | +17.8 |
| 16 | 673.5 | 678.5 | +5.0 |
| 17 | 720.9 | 743.4 | +22.5 |
| 18 | 747.2 | 753.4 | +6.1 |
| 19 | 753.7 | 775.2 | +21.5 |
| 20 | 765.2 | 781.5 | +16.3 |
| 21 | 785.6 | 794.8 | +9.1 |
| 22 | 821.5 | 837.8 | +16.3 |
| 23 | 846.9 | 871.7 | +24.8 |
| 24 | 864.8 | 873.6 | +8.8 |
| 25 | 868.3 | 891.5 | +23.2 |
| 26 | 932.8 | 967.8 | +34.9 |
| 27 | 936.8 | 970.8 | +34.0 |
| 28 | 973.4 | 985.3 | +11.9 |
| 29 | 975.8 | 1006.6 | +30.8 |
| 30 | 1023.9 | 1032.9 | +9.0 |
| 31 | 1046.8 | 1053.8 | +7.0 |
| 32 | 1127.7 | 1134.2 | +6.5 |
| 33 | 1141.7 | 1146.2 | +4.5 |
| 34 | 1171.5 | 1176.6 | +5.1 |
| 35 | 1187.1 | 1184.4 | -2.7 |
| 36 | 1224.4 | 1228.7 | +4.3 |
| 37 | 1240.6 | 1251.3 | +10.7 |
| 38 | 1294.8 | 1295.4 | +0.6 |
| 39 | 1315.6 | 1326.0 | +10.4 |
| 40 | 1341.0 | 1338.4 | -2.5 |
| 41 | 1377.2 | 1345.9 | -31.3 |
| 42 | 1398.3 | 1384.6 | -13.7 |
| 43 | 1474.8 | 1490.8 | +16.0 |
| 44 | 1506.9 | 1520.6 | +13.8 |
| 45 | 1512.1 | 1527.2 | +15.1 |
| 46 | 1545.0 | 1568.0 | +23.0 |
| 47 | 1638.9 | 1672.7 | +33.7 |
| 48 | 1649.8 | 1682.4 | +32.5 |
| 49 | 1660.0 | 1695.7 | +35.7 |
| 50 | 1689.3 | 1733.7 | +44.4 |
| 51 | 3189.2 | 3232.1 | +42.9 |
| 52 | 3199.4 | 3242.3 | +42.9 |
| 53 | 3203.3 | 3245.1 | +41.8 |
| 54 | 3210.6 | 3253.0 | +42.4 |
| 55 | 3225.2 | 3267.3 | +42.2 |
| 56 | 3228.2 | 3270.9 | +42.7 |
| 57 | 3245.4 | 3287.1 | +41.7 |
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 04:44:14 → 2026-10-11 05:46:09, 3715 s, peak 3.93 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest