fluoranthene+SH C16H10S
A2_d651801d25 · SMILES Sc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey HXUSTGAXLRZGCV-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 | 77.0 | 89.3 | +12.3 |
| 2 | 110.2 | 124.7 | +14.5 |
| 3 | 120.9 | 132.2 | +11.3 |
| 4 | 138.0 | 153.0 | +15.0 |
| 5 | 214.4 | 221.6 | +7.2 |
| 6 | 244.5 | 256.6 | +12.1 |
| 7 | 257.7 | 307.2 | +49.5 |
| 8 | 304.0 | 322.7 | +18.7 |
| 9 | 314.9 | 325.5 | +10.6 |
| 10 | 327.9 | 340.4 | +12.4 |
| 11 | 420.0 | 423.3 | +3.2 |
| 12 | 442.1 | 451.1 | +9.0 |
| 13 | 447.6 | 455.5 | +8.0 |
| 14 | 481.4 | 485.4 | +4.1 |
| 15 | 502.3 | 506.5 | +4.3 |
| 16 | 515.3 | 524.2 | +8.9 |
| 17 | 572.1 | 576.0 | +3.9 |
| 18 | 577.0 | 590.5 | +13.5 |
| 19 | 632.8 | 635.6 | +2.8 |
| 20 | 634.7 | 641.5 | +6.8 |
| 21 | 655.8 | 662.1 | +6.2 |
| 22 | 669.5 | 685.3 | +15.7 |
| 23 | 688.8 | 695.1 | +6.3 |
| 24 | 761.2 | 773.5 | +12.3 |
| 25 | 769.7 | 781.6 | +11.9 |
| 26 | 777.4 | 785.4 | +8.0 |
| 27 | 801.6 | 813.0 | +11.4 |
| 28 | 812.2 | 827.0 | +14.8 |
| 29 | 849.1 | 862.5 | +13.5 |
| 30 | 873.7 | 885.6 | +12.0 |
| 31 | 889.6 | 909.7 | +20.1 |
| 32 | 915.8 | 926.6 | +10.9 |
| 33 | 918.2 | 942.2 | +24.0 |
| 34 | 930.4 | 957.6 | +27.2 |
| 35 | 940.3 | 971.2 | +30.8 |
| 36 | 959.4 | 987.1 | +27.7 |
| 37 | 972.8 | 1001.9 | +29.1 |
| 38 | 979.9 | 1005.8 | +25.9 |
| 39 | 992.4 | 1014.8 | +22.4 |
| 40 | 1059.1 | 1065.5 | +6.4 |
| 41 | 1060.7 | 1070.7 | +10.0 |
| 42 | 1114.9 | 1126.6 | +11.7 |
| 43 | 1131.8 | 1142.9 | +11.0 |
| 44 | 1150.3 | 1155.2 | +4.9 |
| 45 | 1178.6 | 1175.0 | -3.6 |
| 46 | 1195.3 | 1192.3 | -3.0 |
| 47 | 1206.3 | 1205.3 | -1.0 |
| 48 | 1227.8 | 1221.1 | -6.7 |
| 49 | 1258.3 | 1264.9 | +6.5 |
| 50 | 1290.8 | 1293.9 | +3.1 |
| 51 | 1322.1 | 1322.7 | +0.5 |
| 52 | 1343.4 | 1341.6 | -1.8 |
| 53 | 1388.6 | 1394.5 | +6.0 |
| 54 | 1412.5 | 1412.4 | -0.0 |
| 55 | 1459.9 | 1467.0 | +7.0 |
| 56 | 1465.0 | 1474.0 | +9.1 |
| 57 | 1473.2 | 1491.5 | +18.3 |
| 58 | 1503.5 | 1516.3 | +12.8 |
| 59 | 1515.7 | 1538.3 | +22.6 |
| 60 | 1534.2 | 1562.2 | +28.0 |
| 61 | 1627.4 | 1661.6 | +34.2 |
| 62 | 1635.4 | 1669.9 | +34.5 |
| 63 | 1656.2 | 1691.5 | +35.3 |
| 64 | 1659.7 | 1705.0 | +45.4 |
| 65 | 1669.3 | 1711.3 | +41.9 |
| 66 | 2687.9 | 2736.8 | +49.0 |
| 67 | 3181.5 | 3224.3 | +42.8 |
| 68 | 3181.9 | 3225.4 | +43.6 |
| 69 | 3187.7 | 3230.7 | +43.0 |
| 70 | 3190.8 | 3234.0 | +43.3 |
| 71 | 3192.5 | 3235.6 | +43.1 |
| 72 | 3205.1 | 3247.8 | +42.8 |
| 73 | 3206.1 | 3248.3 | +42.1 |
| 74 | 3207.8 | 3250.3 | +42.4 |
| 75 | 3225.1 | 3269.8 | +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, 2026-10-05 02:11:46 → 2026-10-05 04:44:09, 9142 s, peak 6.76 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest