fluoranthene+SH C16H10S
A2_8b444cb44d · SMILES Sc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey GMLGRTSSSPEWEZ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 63.0 | 77.6 | +14.6 |
| 2 | 76.7 | 129.7 | +53.0 |
| 3 | 116.0 | 147.9 | +31.9 |
| 4 | 142.1 | 185.6 | +43.5 |
| 5 | 171.1 | 202.4 | +31.3 |
| 6 | 195.7 | 224.6 | +28.9 |
| 7 | 263.1 | 270.8 | +7.7 |
| 8 | 273.2 | 277.9 | +4.7 |
| 9 | 307.4 | 317.1 | +9.8 |
| 10 | 338.4 | 348.1 | +9.7 |
| 11 | 428.3 | 434.1 | +5.8 |
| 12 | 438.8 | 445.6 | +6.8 |
| 13 | 462.0 | 475.2 | +13.2 |
| 14 | 471.3 | 481.9 | +10.7 |
| 15 | 493.2 | 497.6 | +4.5 |
| 16 | 529.0 | 535.1 | +6.1 |
| 17 | 577.5 | 581.3 | +3.8 |
| 18 | 584.1 | 585.6 | +1.5 |
| 19 | 590.5 | 607.6 | +17.1 |
| 20 | 639.1 | 648.4 | +9.3 |
| 21 | 654.8 | 665.0 | +10.2 |
| 22 | 659.5 | 670.1 | +10.6 |
| 23 | 699.4 | 704.8 | +5.4 |
| 24 | 752.6 | 765.7 | +13.1 |
| 25 | 788.3 | 802.9 | +14.6 |
| 26 | 795.7 | 811.8 | +16.0 |
| 27 | 816.3 | 821.6 | +5.3 |
| 28 | 818.1 | 827.7 | +9.6 |
| 29 | 826.4 | 845.9 | +19.4 |
| 30 | 848.5 | 867.2 | +18.6 |
| 31 | 876.7 | 900.6 | +24.0 |
| 32 | 912.0 | 932.7 | +20.6 |
| 33 | 920.5 | 939.2 | +18.7 |
| 34 | 922.4 | 947.6 | +25.2 |
| 35 | 942.2 | 965.4 | +23.1 |
| 36 | 948.2 | 979.0 | +30.7 |
| 37 | 965.8 | 1003.8 | +38.0 |
| 38 | 976.8 | 1006.8 | +30.0 |
| 39 | 996.4 | 1013.8 | +17.4 |
| 40 | 1046.7 | 1050.0 | +3.3 |
| 41 | 1070.2 | 1080.1 | +10.0 |
| 42 | 1102.5 | 1112.4 | +9.9 |
| 43 | 1131.0 | 1139.5 | +8.5 |
| 44 | 1138.8 | 1149.9 | +11.1 |
| 45 | 1178.6 | 1165.0 | -13.6 |
| 46 | 1200.7 | 1199.5 | -1.2 |
| 47 | 1219.5 | 1218.9 | -0.6 |
| 48 | 1246.2 | 1240.9 | -5.4 |
| 49 | 1260.9 | 1272.0 | +11.0 |
| 50 | 1307.0 | 1287.7 | -19.3 |
| 51 | 1314.8 | 1318.1 | +3.3 |
| 52 | 1346.1 | 1344.1 | -2.0 |
| 53 | 1405.2 | 1402.8 | -2.5 |
| 54 | 1411.7 | 1418.7 | +7.0 |
| 55 | 1451.8 | 1461.2 | +9.4 |
| 56 | 1465.5 | 1477.8 | +12.4 |
| 57 | 1471.2 | 1480.8 | +9.6 |
| 58 | 1502.8 | 1518.0 | +15.2 |
| 59 | 1512.1 | 1537.5 | +25.4 |
| 60 | 1536.9 | 1567.3 | +30.4 |
| 61 | 1614.6 | 1646.2 | +31.6 |
| 62 | 1651.5 | 1684.1 | +32.5 |
| 63 | 1654.4 | 1694.3 | +39.9 |
| 64 | 1657.9 | 1703.2 | +45.3 |
| 65 | 1674.9 | 1717.6 | +42.7 |
| 66 | 2695.0 | 2740.1 | +45.1 |
| 67 | 3180.1 | 3223.1 | +43.0 |
| 68 | 3180.6 | 3224.1 | +43.5 |
| 69 | 3185.1 | 3229.0 | +43.9 |
| 70 | 3186.3 | 3230.8 | +44.6 |
| 71 | 3189.8 | 3233.1 | +43.2 |
| 72 | 3191.2 | 3234.2 | +43.1 |
| 73 | 3201.9 | 3246.0 | +44.1 |
| 74 | 3203.9 | 3246.8 | +42.9 |
| 75 | 3207.1 | 3249.7 | +42.6 |
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, 2026-10-03 18:27:06 → 2026-10-03 20:56:02, 8935 s, peak 6.7 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest