fluoranthene+OH C16H10O
A2_eef0ebf680 · SMILES Oc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey CKIAQYLZYXKFNK-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 | 81.0 | 94.8 | +13.8 |
| 2 | 117.9 | 132.1 | +14.3 |
| 3 | 171.9 | 181.9 | +10.1 |
| 4 | 174.3 | 185.7 | +11.4 |
| 5 | 221.4 | 230.9 | +9.5 |
| 6 | 267.4 | 275.1 | +7.6 |
| 7 | 328.6 | 330.4 | +1.9 |
| 8 | 355.8 | 365.3 | +9.5 |
| 9 | 360.0 | 391.8 | +31.8 |
| 10 | 383.1 | 426.2 | +43.1 |
| 11 | 442.2 | 450.0 | +7.8 |
| 12 | 471.1 | 481.9 | +10.8 |
| 13 | 474.6 | 484.5 | +9.9 |
| 14 | 480.3 | 489.5 | +9.3 |
| 15 | 499.8 | 504.9 | +5.1 |
| 16 | 562.5 | 566.3 | +3.8 |
| 17 | 584.4 | 587.1 | +2.7 |
| 18 | 595.5 | 598.4 | +2.9 |
| 19 | 605.5 | 621.2 | +15.7 |
| 20 | 641.0 | 650.1 | +9.1 |
| 21 | 662.8 | 678.9 | +16.0 |
| 22 | 688.4 | 694.4 | +6.0 |
| 23 | 727.9 | 733.8 | +5.9 |
| 24 | 747.9 | 759.1 | +11.2 |
| 25 | 784.9 | 801.6 | +16.7 |
| 26 | 789.7 | 804.6 | +14.9 |
| 27 | 811.6 | 820.7 | +9.2 |
| 28 | 816.2 | 838.2 | +22.0 |
| 29 | 843.8 | 861.4 | +17.6 |
| 30 | 875.1 | 885.6 | +10.5 |
| 31 | 881.9 | 900.3 | +18.4 |
| 32 | 909.0 | 932.3 | +23.4 |
| 33 | 919.5 | 946.8 | +27.3 |
| 34 | 922.7 | 950.9 | +28.2 |
| 35 | 938.5 | 955.3 | +16.9 |
| 36 | 964.5 | 1000.7 | +36.1 |
| 37 | 975.5 | 1010.2 | +34.7 |
| 38 | 1005.9 | 1013.3 | +7.5 |
| 39 | 1045.4 | 1049.8 | +4.3 |
| 40 | 1070.5 | 1080.1 | +9.6 |
| 41 | 1117.7 | 1126.5 | +8.8 |
| 42 | 1123.3 | 1134.5 | +11.3 |
| 43 | 1173.5 | 1165.2 | -8.3 |
| 44 | 1192.5 | 1187.0 | -5.5 |
| 45 | 1205.3 | 1210.5 | +5.2 |
| 46 | 1214.8 | 1218.5 | +3.7 |
| 47 | 1245.5 | 1239.4 | -6.1 |
| 48 | 1259.1 | 1271.0 | +11.9 |
| 49 | 1270.2 | 1278.6 | +8.5 |
| 50 | 1317.3 | 1320.8 | +3.5 |
| 51 | 1332.1 | 1338.4 | +6.3 |
| 52 | 1367.9 | 1371.3 | +3.4 |
| 53 | 1412.2 | 1401.7 | -10.5 |
| 54 | 1420.7 | 1426.3 | +5.5 |
| 55 | 1457.0 | 1465.4 | +8.5 |
| 56 | 1470.7 | 1477.4 | +6.7 |
| 57 | 1487.6 | 1504.8 | +17.1 |
| 58 | 1504.7 | 1523.0 | +18.3 |
| 59 | 1531.5 | 1554.6 | +23.1 |
| 60 | 1547.6 | 1580.8 | +33.3 |
| 61 | 1636.3 | 1669.1 | +32.7 |
| 62 | 1653.8 | 1684.1 | +30.3 |
| 63 | 1658.8 | 1696.8 | +38.0 |
| 64 | 1672.3 | 1717.5 | +45.2 |
| 65 | 1677.4 | 1718.3 | +40.9 |
| 66 | 3167.2 | 3211.7 | +44.5 |
| 67 | 3178.9 | 3222.0 | +43.1 |
| 68 | 3179.9 | 3222.6 | +42.8 |
| 69 | 3188.4 | 3232.0 | +43.5 |
| 70 | 3189.6 | 3233.4 | +43.8 |
| 71 | 3192.5 | 3236.5 | +44.1 |
| 72 | 3200.8 | 3244.1 | +43.3 |
| 73 | 3204.2 | 3248.0 | +43.8 |
| 74 | 3207.6 | 3250.0 | +42.5 |
| 75 | 3750.4 | 3789.8 | +39.4 |
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 10:39:39 → 2026-10-05 13:04:55, 8714 s, peak 6.44 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest