fluoranthene+ethynyl C18H10
A2_60bf45f8a6 · SMILES C#Cc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey XOGXASYCZPKYJB-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 71.7 | 89.7 | +18.0 |
| 2 | 106.5 | 124.2 | +17.7 |
| 3 | 125.0 | 136.7 | +11.6 |
| 4 | 135.7 | 148.3 | +12.6 |
| 5 | 199.3 | 215.2 | +15.9 |
| 6 | 211.2 | 219.1 | +7.9 |
| 7 | 261.6 | 271.8 | +10.2 |
| 8 | 304.7 | 310.7 | +6.0 |
| 9 | 345.6 | 352.2 | +6.6 |
| 10 | 389.8 | 394.3 | +4.6 |
| 11 | 411.2 | 427.8 | +16.5 |
| 12 | 442.2 | 449.7 | +7.5 |
| 13 | 449.5 | 460.6 | +11.1 |
| 14 | 465.1 | 471.5 | +6.4 |
| 15 | 512.8 | 514.8 | +2.0 |
| 16 | 536.6 | 548.6 | +12.0 |
| 17 | 546.0 | 554.0 | +8.0 |
| 18 | 557.7 | 616.1 | +58.4 |
| 19 | 610.4 | 629.8 | +19.3 |
| 20 | 621.1 | 631.7 | +10.6 |
| 21 | 624.0 | 642.4 | +18.4 |
| 22 | 631.7 | 650.0 | +18.3 |
| 23 | 637.6 | 662.8 | +25.1 |
| 24 | 658.0 | 677.1 | +19.1 |
| 25 | 665.8 | 691.6 | +25.9 |
| 26 | 727.3 | 731.9 | +4.6 |
| 27 | 761.4 | 775.9 | +14.5 |
| 28 | 771.9 | 785.3 | +13.4 |
| 29 | 798.5 | 813.6 | +15.1 |
| 30 | 810.3 | 817.4 | +7.1 |
| 31 | 827.7 | 842.2 | +14.5 |
| 32 | 886.3 | 899.5 | +13.2 |
| 33 | 892.5 | 908.6 | +16.1 |
| 34 | 894.5 | 916.4 | +21.8 |
| 35 | 911.6 | 936.6 | +25.0 |
| 36 | 920.5 | 950.3 | +29.8 |
| 37 | 938.2 | 957.1 | +18.9 |
| 38 | 949.9 | 971.2 | +21.3 |
| 39 | 973.0 | 1006.6 | +33.7 |
| 40 | 979.2 | 1007.8 | +28.7 |
| 41 | 999.6 | 1012.5 | +13.0 |
| 42 | 1053.7 | 1059.6 | +5.9 |
| 43 | 1060.2 | 1066.7 | +6.5 |
| 44 | 1103.0 | 1112.4 | +9.5 |
| 45 | 1138.6 | 1143.6 | +5.0 |
| 46 | 1170.4 | 1182.5 | +12.0 |
| 47 | 1183.9 | 1183.6 | -0.3 |
| 48 | 1194.1 | 1188.1 | -5.9 |
| 49 | 1208.0 | 1198.8 | -9.1 |
| 50 | 1248.9 | 1233.8 | -15.0 |
| 51 | 1256.4 | 1262.0 | +5.6 |
| 52 | 1311.0 | 1305.2 | -5.9 |
| 53 | 1331.6 | 1330.3 | -1.2 |
| 54 | 1351.8 | 1343.8 | -8.0 |
| 55 | 1384.7 | 1396.3 | +11.6 |
| 56 | 1416.5 | 1424.9 | +8.4 |
| 57 | 1438.6 | 1440.8 | +2.2 |
| 58 | 1462.5 | 1471.9 | +9.4 |
| 59 | 1486.9 | 1503.3 | +16.3 |
| 60 | 1505.8 | 1521.8 | +16.0 |
| 61 | 1509.7 | 1529.5 | +19.8 |
| 62 | 1531.2 | 1560.2 | +29.1 |
| 63 | 1632.6 | 1663.3 | +30.7 |
| 64 | 1647.0 | 1677.9 | +30.9 |
| 65 | 1657.0 | 1696.4 | +39.4 |
| 66 | 1663.8 | 1706.8 | +43.0 |
| 67 | 1673.2 | 1720.7 | +47.4 |
| 68 | 2223.0 | 2256.8 | +33.8 |
| 69 | 3180.3 | 3223.4 | +43.1 |
| 70 | 3183.0 | 3224.1 | +41.1 |
| 71 | 3184.9 | 3228.1 | +43.2 |
| 72 | 3191.9 | 3235.3 | +43.4 |
| 73 | 3196.9 | 3239.7 | +42.8 |
| 74 | 3202.8 | 3245.0 | +42.2 |
| 75 | 3205.5 | 3248.9 | +43.4 |
| 76 | 3206.8 | 3249.3 | +42.5 |
| 77 | 3208.3 | 3251.6 | +43.3 |
| 78 | 3494.9 | 3529.3 | +34.3 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-02 21:31:16 → 2026-10-03 00:23:47, 10350 s, peak 7.02 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest