acenaphthylene+F C12H7F
A2_6bd9a95b88 · SMILES Fc1ccc2c3c(cccc13)C=C2 · InChIKey PHZMHQUNNJNUGP-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 | 145.0 | 152.1 | +7.0 |
| 2 | 166.7 | 174.1 | +7.5 |
| 3 | 226.9 | 233.7 | +6.8 |
| 4 | 277.7 | 280.1 | +2.4 |
| 5 | 315.3 | 326.5 | +11.2 |
| 6 | 436.2 | 439.0 | +2.8 |
| 7 | 442.0 | 453.3 | +11.3 |
| 8 | 462.7 | 470.9 | +8.2 |
| 9 | 477.1 | 480.5 | +3.4 |
| 10 | 516.7 | 521.5 | +4.8 |
| 11 | 572.6 | 577.8 | +5.2 |
| 12 | 586.9 | 599.2 | +12.3 |
| 13 | 639.8 | 642.9 | +3.1 |
| 14 | 645.2 | 652.3 | +7.1 |
| 15 | 683.7 | 693.7 | +10.1 |
| 16 | 689.5 | 694.8 | +5.2 |
| 17 | 738.7 | 751.1 | +12.4 |
| 18 | 785.6 | 789.3 | +3.7 |
| 19 | 787.7 | 798.6 | +10.9 |
| 20 | 829.8 | 843.7 | +13.9 |
| 21 | 842.9 | 848.7 | +5.8 |
| 22 | 851.4 | 863.1 | +11.7 |
| 23 | 918.2 | 947.4 | +29.2 |
| 24 | 931.4 | 958.5 | +27.1 |
| 25 | 944.4 | 974.0 | +29.6 |
| 26 | 968.2 | 978.1 | +9.9 |
| 27 | 976.0 | 1007.8 | +31.7 |
| 28 | 1042.4 | 1047.4 | +5.0 |
| 29 | 1064.3 | 1072.2 | +7.8 |
| 30 | 1114.2 | 1117.2 | +3.0 |
| 31 | 1139.2 | 1148.5 | +9.3 |
| 32 | 1183.6 | 1180.2 | -3.5 |
| 33 | 1208.2 | 1213.6 | +5.4 |
| 34 | 1233.6 | 1238.5 | +5.0 |
| 35 | 1267.0 | 1268.5 | +1.6 |
| 36 | 1290.2 | 1296.7 | +6.5 |
| 37 | 1345.6 | 1337.4 | -8.2 |
| 38 | 1399.0 | 1414.1 | +15.0 |
| 39 | 1424.6 | 1428.3 | +3.7 |
| 40 | 1450.8 | 1455.4 | +4.7 |
| 41 | 1482.6 | 1489.3 | +6.7 |
| 42 | 1506.7 | 1533.4 | +26.7 |
| 43 | 1539.7 | 1570.7 | +31.0 |
| 44 | 1557.5 | 1582.1 | +24.5 |
| 45 | 1648.5 | 1682.2 | +33.7 |
| 46 | 1666.2 | 1701.0 | +34.8 |
| 47 | 1681.7 | 1723.2 | +41.5 |
| 48 | 3184.9 | 3228.2 | +43.3 |
| 49 | 3193.4 | 3236.4 | +43.0 |
| 50 | 3199.8 | 3242.6 | +42.8 |
| 51 | 3218.4 | 3261.1 | +42.8 |
| 52 | 3221.4 | 3263.7 | +42.3 |
| 53 | 3226.7 | 3268.7 | +42.0 |
| 54 | 3246.5 | 3288.1 | +41.6 |
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 06:59:14 → 2026-10-11 07:56:01, 3406 s, peak 3.62 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest