dibenzofuran+F C12H7FO
A2_ae027a2eb1 · SMILES Fc1cccc2oc3ccccc3c12 · InChIKey ZKWVQQKHVNMZGM-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 | 102.4 | 113.5 | +11.1 |
| 2 | 129.6 | 141.0 | +11.3 |
| 3 | 172.3 | 174.3 | +2.0 |
| 4 | 240.8 | 251.7 | +10.8 |
| 5 | 308.7 | 319.3 | +10.6 |
| 6 | 322.1 | 332.1 | +10.0 |
| 7 | 363.6 | 366.6 | +3.0 |
| 8 | 420.3 | 423.2 | +2.9 |
| 9 | 444.8 | 454.3 | +9.5 |
| 10 | 537.0 | 549.6 | +12.7 |
| 11 | 548.5 | 552.3 | +3.7 |
| 12 | 563.4 | 567.2 | +3.8 |
| 13 | 578.2 | 586.2 | +7.9 |
| 14 | 581.4 | 592.6 | +11.2 |
| 15 | 607.5 | 628.5 | +21.0 |
| 16 | 666.9 | 671.7 | +4.8 |
| 17 | 704.9 | 710.9 | +6.0 |
| 18 | 714.8 | 736.1 | +21.3 |
| 19 | 758.5 | 778.1 | +19.6 |
| 20 | 767.0 | 780.5 | +13.5 |
| 21 | 778.1 | 797.7 | +19.6 |
| 22 | 808.9 | 814.2 | +5.3 |
| 23 | 864.3 | 871.7 | +7.5 |
| 24 | 872.1 | 893.9 | +21.8 |
| 25 | 876.7 | 901.2 | +24.4 |
| 26 | 940.0 | 972.7 | +32.7 |
| 27 | 953.4 | 986.0 | +32.6 |
| 28 | 978.9 | 1009.1 | +30.2 |
| 29 | 1025.2 | 1034.2 | +8.9 |
| 30 | 1039.2 | 1047.3 | +8.1 |
| 31 | 1060.9 | 1069.4 | +8.5 |
| 32 | 1082.9 | 1087.9 | +5.0 |
| 33 | 1136.6 | 1141.4 | +4.8 |
| 34 | 1181.0 | 1175.9 | -5.1 |
| 35 | 1189.2 | 1182.9 | -6.3 |
| 36 | 1226.4 | 1235.8 | +9.4 |
| 37 | 1269.6 | 1276.8 | +7.2 |
| 38 | 1285.7 | 1290.6 | +4.9 |
| 39 | 1306.4 | 1321.8 | +15.4 |
| 40 | 1333.0 | 1331.5 | -1.5 |
| 41 | 1381.0 | 1351.6 | -29.4 |
| 42 | 1405.3 | 1382.6 | -22.7 |
| 43 | 1475.5 | 1489.8 | +14.3 |
| 44 | 1496.2 | 1509.0 | +12.8 |
| 45 | 1522.1 | 1537.7 | +15.5 |
| 46 | 1548.7 | 1569.9 | +21.1 |
| 47 | 1640.4 | 1674.1 | +33.7 |
| 48 | 1653.3 | 1686.2 | +32.9 |
| 49 | 1659.4 | 1694.1 | +34.7 |
| 50 | 1691.0 | 1737.2 | +46.2 |
| 51 | 3192.1 | 3234.7 | +42.6 |
| 52 | 3204.1 | 3246.6 | +42.5 |
| 53 | 3206.0 | 3248.4 | +42.5 |
| 54 | 3220.5 | 3262.7 | +42.1 |
| 55 | 3226.2 | 3268.3 | +42.2 |
| 56 | 3226.7 | 3268.9 | +42.2 |
| 57 | 3233.4 | 3275.3 | +41.9 |
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 19:27:37 → 2026-10-10 20:35:26, 4068 s, peak 3.98 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest