acenaphthylene+F C12H7F
A2_6ef0482dac · SMILES Fc1cc2c3c(cccc3c1)C=C2 · InChIKey KSONICXGDQSALN-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 | 124.6 | 137.2 | +12.6 |
| 2 | 200.5 | 208.3 | +7.7 |
| 3 | 233.3 | 240.6 | +7.3 |
| 4 | 303.8 | 311.9 | +8.1 |
| 5 | 307.1 | 314.3 | +7.2 |
| 6 | 386.9 | 400.9 | +14.1 |
| 7 | 437.9 | 441.1 | +3.2 |
| 8 | 463.4 | 468.3 | +4.9 |
| 9 | 479.5 | 485.1 | +5.6 |
| 10 | 515.1 | 525.0 | +9.9 |
| 11 | 570.5 | 574.5 | +4.0 |
| 12 | 610.9 | 618.3 | +7.3 |
| 13 | 621.5 | 626.1 | +4.6 |
| 14 | 623.0 | 635.4 | +12.4 |
| 15 | 680.8 | 689.5 | +8.7 |
| 16 | 707.7 | 711.0 | +3.4 |
| 17 | 738.8 | 755.8 | +16.9 |
| 18 | 780.8 | 786.5 | +5.7 |
| 19 | 784.4 | 793.6 | +9.2 |
| 20 | 837.6 | 849.0 | +11.4 |
| 21 | 861.1 | 873.0 | +11.8 |
| 22 | 866.5 | 876.8 | +10.2 |
| 23 | 887.8 | 906.8 | +18.9 |
| 24 | 918.9 | 951.6 | +32.6 |
| 25 | 933.8 | 974.8 | +41.1 |
| 26 | 973.1 | 987.7 | +14.5 |
| 27 | 979.6 | 1004.4 | +24.8 |
| 28 | 1049.0 | 1059.9 | +10.9 |
| 29 | 1055.1 | 1065.7 | +10.5 |
| 30 | 1102.9 | 1116.0 | +13.1 |
| 31 | 1118.6 | 1126.7 | +8.1 |
| 32 | 1169.3 | 1170.1 | +0.8 |
| 33 | 1200.8 | 1194.1 | -6.7 |
| 34 | 1218.3 | 1218.8 | +0.5 |
| 35 | 1250.7 | 1249.7 | -1.1 |
| 36 | 1307.8 | 1306.4 | -1.3 |
| 37 | 1350.9 | 1355.4 | +4.6 |
| 38 | 1386.0 | 1405.2 | +19.2 |
| 39 | 1422.8 | 1431.6 | +8.8 |
| 40 | 1459.9 | 1467.4 | +7.5 |
| 41 | 1484.5 | 1493.1 | +8.6 |
| 42 | 1503.5 | 1527.3 | +23.8 |
| 43 | 1524.7 | 1557.2 | +32.5 |
| 44 | 1563.1 | 1589.4 | +26.3 |
| 45 | 1652.5 | 1687.4 | +34.9 |
| 46 | 1669.3 | 1702.9 | +33.6 |
| 47 | 1680.0 | 1721.1 | +41.2 |
| 48 | 3182.7 | 3225.5 | +42.8 |
| 49 | 3192.6 | 3235.6 | +43.0 |
| 50 | 3206.4 | 3249.1 | +42.7 |
| 51 | 3214.7 | 3257.1 | +42.4 |
| 52 | 3217.2 | 3259.6 | +42.4 |
| 53 | 3228.2 | 3270.1 | +41.9 |
| 54 | 3247.5 | 3289.3 | +41.8 |
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 11:37:03 → 2026-10-11 12:32:54, 3350 s, peak 3.59 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest