fluoranthene+OH C16H10O
A2_6270dd2fca · SMILES Oc1cccc2c1-c1cccc3cccc-2c13 · InChIKey RSFOAWUHVTXOSH-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 | 74.7 | 93.6 | +18.9 |
| 2 | 102.7 | 117.7 | +15.0 |
| 3 | 155.1 | 171.5 | +16.4 |
| 4 | 181.3 | 192.9 | +11.5 |
| 5 | 223.7 | 235.6 | +11.8 |
| 6 | 264.0 | 272.4 | +8.4 |
| 7 | 293.6 | 319.4 | +25.8 |
| 8 | 319.1 | 326.8 | +7.7 |
| 9 | 331.3 | 368.5 | +37.2 |
| 10 | 384.8 | 390.4 | +5.6 |
| 11 | 443.4 | 456.2 | +12.7 |
| 12 | 469.0 | 478.8 | +9.8 |
| 13 | 472.8 | 480.2 | +7.4 |
| 14 | 511.1 | 516.2 | +5.1 |
| 15 | 541.4 | 552.8 | +11.4 |
| 16 | 549.0 | 554.1 | +5.1 |
| 17 | 582.5 | 587.1 | +4.6 |
| 18 | 593.9 | 606.3 | +12.4 |
| 19 | 620.5 | 621.7 | +1.2 |
| 20 | 637.2 | 638.5 | +1.3 |
| 21 | 645.2 | 655.8 | +10.5 |
| 22 | 660.5 | 673.6 | +13.1 |
| 23 | 739.9 | 752.6 | +12.7 |
| 24 | 774.0 | 779.8 | +5.8 |
| 25 | 775.9 | 789.9 | +14.0 |
| 26 | 789.6 | 804.1 | +14.5 |
| 27 | 802.5 | 817.7 | +15.1 |
| 28 | 813.4 | 821.2 | +7.8 |
| 29 | 845.6 | 860.3 | +14.7 |
| 30 | 852.4 | 863.9 | +11.5 |
| 31 | 883.5 | 911.6 | +28.1 |
| 32 | 889.0 | 917.3 | +28.3 |
| 33 | 918.1 | 943.0 | +24.9 |
| 34 | 958.3 | 971.0 | +12.7 |
| 35 | 962.8 | 992.7 | +29.9 |
| 36 | 965.6 | 1001.1 | +35.5 |
| 37 | 975.5 | 1012.1 | +36.6 |
| 38 | 1021.7 | 1032.6 | +10.9 |
| 39 | 1063.2 | 1067.5 | +4.3 |
| 40 | 1076.5 | 1085.0 | +8.5 |
| 41 | 1082.1 | 1090.3 | +8.2 |
| 42 | 1141.6 | 1148.1 | +6.5 |
| 43 | 1169.9 | 1164.9 | -5.0 |
| 44 | 1190.6 | 1183.0 | -7.6 |
| 45 | 1192.9 | 1194.8 | +1.9 |
| 46 | 1222.2 | 1224.7 | +2.5 |
| 47 | 1238.7 | 1248.1 | +9.4 |
| 48 | 1254.6 | 1260.4 | +5.8 |
| 49 | 1293.2 | 1300.9 | +7.7 |
| 50 | 1305.0 | 1310.1 | +5.1 |
| 51 | 1341.4 | 1347.8 | +6.4 |
| 52 | 1364.2 | 1365.0 | +0.8 |
| 53 | 1410.5 | 1405.0 | -5.5 |
| 54 | 1421.0 | 1428.2 | +7.3 |
| 55 | 1451.8 | 1462.2 | +10.3 |
| 56 | 1469.2 | 1477.6 | +8.4 |
| 57 | 1491.4 | 1507.9 | +16.5 |
| 58 | 1497.5 | 1515.6 | +18.1 |
| 59 | 1529.3 | 1549.8 | +20.5 |
| 60 | 1544.5 | 1573.7 | +29.2 |
| 61 | 1638.5 | 1671.7 | +33.2 |
| 62 | 1652.2 | 1680.7 | +28.5 |
| 63 | 1656.0 | 1695.0 | +39.1 |
| 64 | 1663.9 | 1709.2 | +45.3 |
| 65 | 1672.9 | 1714.6 | +41.7 |
| 66 | 3165.9 | 3211.2 | +45.3 |
| 67 | 3181.5 | 3224.6 | +43.1 |
| 68 | 3185.9 | 3229.4 | +43.5 |
| 69 | 3188.5 | 3231.8 | +43.3 |
| 70 | 3191.9 | 3234.7 | +42.8 |
| 71 | 3203.3 | 3245.6 | +42.3 |
| 72 | 3204.2 | 3246.8 | +42.6 |
| 73 | 3207.3 | 3250.8 | +43.5 |
| 74 | 3218.2 | 3261.1 | +42.9 |
| 75 | 3773.5 | 3810.8 | +37.3 |
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, 2026-10-03 00:23:47 → 2026-10-03 02:51:18, 8851 s, peak 6.49 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest