acenaphthylene+F C12H7F
A2_fae1c8f737 · SMILES Fc1ccc2cccc3c2c1C=C3 · InChIKey VXCBBFRREAAQDQ-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 | 116.2 | 129.3 | +13.1 |
| 2 | 199.3 | 204.9 | +5.6 |
| 3 | 230.9 | 234.8 | +4.0 |
| 4 | 280.1 | 283.6 | +3.5 |
| 5 | 300.6 | 314.1 | +13.5 |
| 6 | 407.0 | 416.9 | +9.9 |
| 7 | 413.7 | 419.5 | +5.8 |
| 8 | 480.1 | 483.3 | +3.3 |
| 9 | 527.4 | 531.1 | +3.7 |
| 10 | 533.9 | 546.4 | +12.5 |
| 11 | 571.1 | 578.0 | +6.9 |
| 12 | 589.9 | 604.2 | +14.3 |
| 13 | 614.3 | 616.5 | +2.2 |
| 14 | 658.5 | 663.7 | +5.1 |
| 15 | 680.8 | 686.0 | +5.2 |
| 16 | 693.9 | 709.1 | +15.2 |
| 17 | 737.0 | 739.8 | +2.9 |
| 18 | 741.0 | 744.8 | +3.8 |
| 19 | 773.5 | 791.0 | +17.5 |
| 20 | 810.4 | 825.0 | +14.6 |
| 21 | 848.5 | 865.6 | +17.1 |
| 22 | 872.8 | 880.1 | +7.3 |
| 23 | 920.0 | 945.8 | +25.8 |
| 24 | 930.2 | 959.7 | +29.6 |
| 25 | 947.9 | 983.4 | +35.5 |
| 26 | 972.1 | 1001.1 | +29.0 |
| 27 | 998.9 | 1009.5 | +10.6 |
| 28 | 1033.8 | 1047.3 | +13.5 |
| 29 | 1063.3 | 1071.3 | +8.0 |
| 30 | 1114.6 | 1117.2 | +2.6 |
| 31 | 1136.6 | 1145.4 | +8.8 |
| 32 | 1180.0 | 1172.6 | -7.4 |
| 33 | 1211.3 | 1217.7 | +6.4 |
| 34 | 1251.4 | 1248.5 | -2.8 |
| 35 | 1258.0 | 1268.5 | +10.5 |
| 36 | 1284.4 | 1290.5 | +6.1 |
| 37 | 1353.0 | 1354.3 | +1.3 |
| 38 | 1375.3 | 1392.2 | +16.9 |
| 39 | 1436.2 | 1437.2 | +1.0 |
| 40 | 1466.8 | 1477.0 | +10.2 |
| 41 | 1476.3 | 1483.2 | +6.9 |
| 42 | 1506.7 | 1537.5 | +30.8 |
| 43 | 1538.3 | 1565.2 | +26.9 |
| 44 | 1552.6 | 1578.2 | +25.6 |
| 45 | 1657.5 | 1688.8 | +31.3 |
| 46 | 1664.2 | 1700.2 | +36.0 |
| 47 | 1679.6 | 1720.9 | +41.3 |
| 48 | 3181.5 | 3224.8 | +43.3 |
| 49 | 3190.4 | 3233.7 | +43.3 |
| 50 | 3193.2 | 3236.4 | +43.2 |
| 51 | 3205.6 | 3248.0 | +42.4 |
| 52 | 3219.6 | 3262.0 | +42.3 |
| 53 | 3232.4 | 3274.2 | +41.7 |
| 54 | 3255.4 | 3296.6 | +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, 2026-10-11 17:10:03 → 2026-10-11 18:08:17, 3494 s, peak 3.61 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest