dibenzofuran+F C12H7FO
A2_45d7124294 · SMILES Fc1cccc2c1oc1ccccc12 · InChIKey DTGQSIVGPGVYAQ-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 | 99.1 | 111.4 | +12.3 |
| 2 | 126.1 | 135.8 | +9.8 |
| 3 | 181.8 | 187.4 | +5.6 |
| 4 | 243.1 | 252.7 | +9.6 |
| 5 | 295.9 | 307.4 | +11.5 |
| 6 | 314.5 | 318.1 | +3.6 |
| 7 | 337.1 | 349.3 | +12.1 |
| 8 | 442.4 | 449.9 | +7.5 |
| 9 | 446.9 | 450.9 | +4.1 |
| 10 | 515.8 | 519.3 | +3.6 |
| 11 | 544.8 | 558.2 | +13.4 |
| 12 | 568.3 | 583.7 | +15.4 |
| 13 | 585.3 | 588.8 | +3.4 |
| 14 | 589.3 | 598.9 | +9.6 |
| 15 | 593.5 | 605.5 | +12.0 |
| 16 | 651.7 | 656.7 | +5.0 |
| 17 | 707.0 | 720.7 | +13.8 |
| 18 | 715.6 | 731.6 | +15.9 |
| 19 | 755.1 | 772.6 | +17.5 |
| 20 | 765.4 | 780.0 | +14.6 |
| 21 | 782.4 | 802.3 | +19.9 |
| 22 | 852.2 | 859.5 | +7.2 |
| 23 | 862.9 | 870.1 | +7.3 |
| 24 | 869.0 | 888.7 | +19.7 |
| 25 | 885.1 | 911.3 | +26.2 |
| 26 | 935.6 | 944.8 | +9.3 |
| 27 | 938.3 | 966.2 | +27.8 |
| 28 | 952.6 | 986.9 | +34.3 |
| 29 | 975.3 | 1007.6 | +32.3 |
| 30 | 1043.3 | 1053.2 | +9.9 |
| 31 | 1081.5 | 1087.8 | +6.3 |
| 32 | 1109.0 | 1119.4 | +10.4 |
| 33 | 1150.9 | 1156.2 | +5.3 |
| 34 | 1187.5 | 1188.2 | +0.7 |
| 35 | 1199.7 | 1193.2 | -6.5 |
| 36 | 1234.8 | 1250.2 | +15.4 |
| 37 | 1251.7 | 1265.5 | +13.8 |
| 38 | 1297.0 | 1304.0 | +7.0 |
| 39 | 1300.5 | 1307.5 | +7.0 |
| 40 | 1349.5 | 1342.5 | -7.1 |
| 41 | 1376.8 | 1351.0 | -25.8 |
| 42 | 1400.6 | 1382.6 | -18.0 |
| 43 | 1471.1 | 1487.0 | +16.0 |
| 44 | 1499.3 | 1512.2 | +12.9 |
| 45 | 1525.5 | 1544.8 | +19.3 |
| 46 | 1548.7 | 1569.2 | +20.5 |
| 47 | 1640.1 | 1674.2 | +34.1 |
| 48 | 1651.6 | 1685.1 | +33.5 |
| 49 | 1659.9 | 1696.8 | +36.9 |
| 50 | 1692.8 | 1737.0 | +44.2 |
| 51 | 3189.9 | 3232.6 | +42.6 |
| 52 | 3197.7 | 3240.4 | +42.6 |
| 53 | 3200.5 | 3243.2 | +42.7 |
| 54 | 3211.8 | 3254.5 | +42.7 |
| 55 | 3212.8 | 3255.5 | +42.7 |
| 56 | 3225.1 | 3267.4 | +42.3 |
| 57 | 3226.3 | 3268.4 | +42.2 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-02 07:34:14 → 2026-10-02 08:38:35, 3861 s, peak 4.19 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest