acenaphthylene+F C12H7F
A2_4b72e440e6 · SMILES FC1=Cc2cccc3cccc1c23 · InChIKey MVGKLVXOOONLLK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
54 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 | 142.1 | 151.9 | +9.9 |
| 2 | 169.7 | 180.0 | +10.3 |
| 3 | 220.7 | 227.1 | +6.4 |
| 4 | 255.8 | 260.2 | +4.4 |
| 5 | 316.2 | 324.0 | +7.8 |
| 6 | 408.9 | 412.7 | +3.8 |
| 7 | 437.1 | 451.7 | +14.6 |
| 8 | 464.9 | 472.3 | +7.4 |
| 9 | 496.2 | 498.6 | +2.4 |
| 10 | 542.6 | 547.2 | +4.6 |
| 11 | 568.5 | 570.9 | +2.4 |
| 12 | 588.8 | 601.8 | +13.0 |
| 13 | 606.9 | 611.3 | +4.5 |
| 14 | 639.1 | 649.1 | +10.0 |
| 15 | 667.0 | 677.1 | +10.2 |
| 16 | 692.5 | 696.0 | +3.5 |
| 17 | 766.6 | 779.5 | +12.9 |
| 18 | 779.4 | 790.1 | +10.7 |
| 19 | 810.5 | 817.3 | +6.9 |
| 20 | 814.6 | 827.4 | +12.8 |
| 21 | 822.3 | 835.0 | +12.8 |
| 22 | 842.7 | 858.3 | +15.7 |
| 23 | 919.0 | 945.4 | +26.4 |
| 24 | 928.4 | 952.9 | +24.5 |
| 25 | 967.0 | 998.7 | +31.7 |
| 26 | 978.6 | 1000.3 | +21.7 |
| 27 | 989.3 | 1010.0 | +20.7 |
| 28 | 1042.8 | 1046.7 | +3.9 |
| 29 | 1065.6 | 1075.0 | +9.5 |
| 30 | 1089.0 | 1099.9 | +10.9 |
| 31 | 1177.7 | 1162.1 | -15.6 |
| 32 | 1185.8 | 1186.1 | +0.3 |
| 33 | 1214.7 | 1216.8 | +2.1 |
| 34 | 1228.4 | 1231.0 | +2.6 |
| 35 | 1257.1 | 1258.3 | +1.2 |
| 36 | 1294.2 | 1304.9 | +10.7 |
| 37 | 1354.6 | 1366.3 | +11.7 |
| 38 | 1398.1 | 1412.2 | +14.0 |
| 39 | 1431.2 | 1430.6 | -0.6 |
| 40 | 1468.7 | 1477.1 | +8.4 |
| 41 | 1477.2 | 1481.1 | +3.9 |
| 42 | 1507.3 | 1534.0 | +26.7 |
| 43 | 1532.8 | 1561.8 | +29.0 |
| 44 | 1622.5 | 1646.8 | +24.3 |
| 45 | 1655.9 | 1691.4 | +35.5 |
| 46 | 1668.4 | 1702.2 | +33.8 |
| 47 | 1680.9 | 1721.3 | +40.4 |
| 48 | 3181.6 | 3224.8 | +43.2 |
| 49 | 3183.2 | 3226.2 | +42.9 |
| 50 | 3192.1 | 3235.2 | +43.1 |
| 51 | 3197.5 | 3240.2 | +42.8 |
| 52 | 3205.1 | 3247.7 | +42.6 |
| 53 | 3209.6 | 3252.2 | +42.6 |
| 54 | 3263.7 | 3304.9 | +41.2 |
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 21:46:47 → 2026-10-10 22:43:46, 3419 s, peak 3.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest