dibenzofuran+F C12H7FO
A2_561f93ce7a · SMILES Fc1ccc2oc3ccccc3c2c1 · InChIKey PWZLJVFYDFNXPL-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 | 97.2 | 107.4 | +10.2 |
| 2 | 136.0 | 144.8 | +8.7 |
| 3 | 186.6 | 191.5 | +4.9 |
| 4 | 236.6 | 245.5 | +8.9 |
| 5 | 304.1 | 315.0 | +10.9 |
| 6 | 386.8 | 391.0 | +4.2 |
| 7 | 397.7 | 400.8 | +3.1 |
| 8 | 401.4 | 415.4 | +14.0 |
| 9 | 436.3 | 445.3 | +9.0 |
| 10 | 453.4 | 458.7 | +5.3 |
| 11 | 522.0 | 525.4 | +3.4 |
| 12 | 544.3 | 548.8 | +4.4 |
| 13 | 573.0 | 586.6 | +13.6 |
| 14 | 608.4 | 623.6 | +15.2 |
| 15 | 634.1 | 638.1 | +4.1 |
| 16 | 651.1 | 655.2 | +4.0 |
| 17 | 720.1 | 742.0 | +22.0 |
| 18 | 743.5 | 749.5 | +6.0 |
| 19 | 759.0 | 777.9 | +18.9 |
| 20 | 767.7 | 782.6 | +14.9 |
| 21 | 821.1 | 828.8 | +7.7 |
| 22 | 822.7 | 839.5 | +16.7 |
| 23 | 862.3 | 873.9 | +11.7 |
| 24 | 866.8 | 883.4 | +16.5 |
| 25 | 868.8 | 888.4 | +19.6 |
| 26 | 923.8 | 933.0 | +9.3 |
| 27 | 932.4 | 959.9 | +27.5 |
| 28 | 935.6 | 965.9 | +30.3 |
| 29 | 974.9 | 1006.3 | +31.4 |
| 30 | 1033.6 | 1041.8 | +8.2 |
| 31 | 1046.2 | 1052.7 | +6.5 |
| 32 | 1128.7 | 1130.3 | +1.6 |
| 33 | 1139.1 | 1143.5 | +4.3 |
| 34 | 1184.1 | 1180.3 | -3.7 |
| 35 | 1206.2 | 1214.9 | +8.7 |
| 36 | 1222.2 | 1228.0 | +5.8 |
| 37 | 1257.7 | 1270.9 | +13.2 |
| 38 | 1279.3 | 1284.1 | +4.8 |
| 39 | 1302.8 | 1308.6 | +5.8 |
| 40 | 1338.9 | 1333.6 | -5.3 |
| 41 | 1372.8 | 1343.5 | -29.3 |
| 42 | 1397.7 | 1374.7 | -23.1 |
| 43 | 1479.5 | 1493.6 | +14.1 |
| 44 | 1494.4 | 1510.3 | +15.9 |
| 45 | 1525.3 | 1543.4 | +18.1 |
| 46 | 1532.0 | 1554.2 | +22.2 |
| 47 | 1640.8 | 1674.3 | +33.5 |
| 48 | 1650.8 | 1684.2 | +33.4 |
| 49 | 1659.4 | 1695.2 | +35.8 |
| 50 | 1688.7 | 1734.2 | +45.5 |
| 51 | 3189.9 | 3232.6 | +42.7 |
| 52 | 3200.0 | 3242.7 | +42.6 |
| 53 | 3212.1 | 3254.4 | +42.3 |
| 54 | 3220.5 | 3262.5 | +42.0 |
| 55 | 3224.4 | 3266.0 | +41.6 |
| 56 | 3224.9 | 3266.9 | +42.0 |
| 57 | 3233.6 | 3275.8 | +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: Asus18, 2026-10-10 14:45:29 → 2026-10-10 15:51:48, 3978 s, peak 3.93 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest