fluoranthene+SH C16H10S
A2_7712baf378 · SMILES Sc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey WAGLGFWOVYWZMQ-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 | 65.3 | 79.9 | +14.6 |
| 2 | 119.2 | 132.6 | +13.5 |
| 3 | 147.3 | 164.2 | +16.9 |
| 4 | 165.3 | 175.2 | +9.8 |
| 5 | 174.5 | 193.2 | +18.7 |
| 6 | 190.3 | 241.7 | +51.4 |
| 7 | 242.8 | 288.1 | +45.3 |
| 8 | 282.6 | 313.7 | +31.0 |
| 9 | 313.0 | 331.0 | +18.0 |
| 10 | 341.5 | 351.9 | +10.4 |
| 11 | 421.1 | 427.3 | +6.3 |
| 12 | 442.6 | 449.9 | +7.3 |
| 13 | 463.6 | 475.4 | +11.8 |
| 14 | 470.9 | 481.4 | +10.5 |
| 15 | 509.6 | 514.7 | +5.1 |
| 16 | 542.0 | 549.8 | +7.7 |
| 17 | 568.9 | 571.0 | +2.0 |
| 18 | 576.2 | 590.1 | +13.9 |
| 19 | 585.1 | 591.4 | +6.2 |
| 20 | 647.9 | 658.0 | +10.1 |
| 21 | 658.9 | 666.3 | +7.4 |
| 22 | 661.3 | 676.7 | +15.4 |
| 23 | 696.7 | 702.8 | +6.1 |
| 24 | 759.8 | 772.7 | +12.9 |
| 25 | 773.6 | 786.2 | +12.7 |
| 26 | 795.2 | 804.9 | +9.7 |
| 27 | 797.5 | 809.9 | +12.4 |
| 28 | 833.7 | 841.1 | +7.4 |
| 29 | 833.9 | 851.0 | +17.1 |
| 30 | 853.0 | 875.0 | +22.0 |
| 31 | 888.7 | 909.6 | +21.0 |
| 32 | 919.3 | 940.9 | +21.6 |
| 33 | 924.5 | 945.1 | +20.7 |
| 34 | 937.4 | 969.4 | +32.0 |
| 35 | 941.1 | 975.0 | +33.9 |
| 36 | 951.9 | 988.3 | +36.4 |
| 37 | 974.1 | 1008.2 | +34.1 |
| 38 | 978.3 | 1011.7 | +33.5 |
| 39 | 1007.7 | 1020.5 | +12.7 |
| 40 | 1052.7 | 1059.3 | +6.6 |
| 41 | 1059.8 | 1064.4 | +4.6 |
| 42 | 1103.5 | 1114.5 | +11.0 |
| 43 | 1121.0 | 1122.3 | +1.3 |
| 44 | 1145.8 | 1154.3 | +8.4 |
| 45 | 1183.1 | 1185.1 | +2.0 |
| 46 | 1193.7 | 1188.4 | -5.3 |
| 47 | 1210.8 | 1203.7 | -7.1 |
| 48 | 1241.6 | 1237.0 | -4.6 |
| 49 | 1250.1 | 1260.0 | +9.9 |
| 50 | 1301.2 | 1298.6 | -2.6 |
| 51 | 1327.8 | 1328.0 | +0.2 |
| 52 | 1353.9 | 1349.6 | -4.3 |
| 53 | 1377.1 | 1374.2 | -2.9 |
| 54 | 1413.4 | 1420.0 | +6.6 |
| 55 | 1434.2 | 1442.5 | +8.3 |
| 56 | 1463.1 | 1471.3 | +8.2 |
| 57 | 1485.0 | 1500.5 | +15.5 |
| 58 | 1497.5 | 1511.9 | +14.5 |
| 59 | 1516.1 | 1537.5 | +21.4 |
| 60 | 1533.5 | 1567.3 | +33.8 |
| 61 | 1631.3 | 1662.4 | +31.1 |
| 62 | 1642.0 | 1673.4 | +31.3 |
| 63 | 1657.1 | 1695.3 | +38.1 |
| 64 | 1661.2 | 1707.4 | +46.2 |
| 65 | 1667.0 | 1708.7 | +41.7 |
| 66 | 2663.8 | 2714.1 | +50.2 |
| 67 | 3180.4 | 3223.6 | +43.2 |
| 68 | 3185.3 | 3228.5 | +43.2 |
| 69 | 3186.4 | 3229.7 | +43.3 |
| 70 | 3191.3 | 3234.3 | +43.0 |
| 71 | 3196.4 | 3239.5 | +43.1 |
| 72 | 3199.7 | 3242.1 | +42.4 |
| 73 | 3208.1 | 3251.7 | +43.6 |
| 74 | 3209.3 | 3252.5 | +43.2 |
| 75 | 3215.3 | 3260.1 | +44.7 |
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 10:07:52 → 2026-10-03 12:44:19, 9387 s, peak 6.68 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest