fluoranthene+OH C16H10O
A2_53601ae85b · SMILES Oc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey PQWYZWVBXAOHOU-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 | 82.8 | 94.8 | +12.0 |
| 2 | 117.5 | 130.7 | +13.2 |
| 3 | 150.7 | 167.8 | +17.0 |
| 4 | 187.7 | 202.9 | +15.1 |
| 5 | 196.6 | 203.6 | +7.0 |
| 6 | 254.2 | 289.3 | +35.1 |
| 7 | 297.1 | 310.8 | +13.7 |
| 8 | 304.7 | 352.8 | +48.1 |
| 9 | 358.7 | 366.1 | +7.4 |
| 10 | 363.5 | 368.5 | +5.0 |
| 11 | 440.3 | 447.0 | +6.7 |
| 12 | 459.6 | 466.5 | +7.0 |
| 13 | 468.0 | 477.4 | +9.4 |
| 14 | 489.3 | 500.4 | +11.1 |
| 15 | 549.5 | 556.2 | +6.7 |
| 16 | 565.5 | 569.0 | +3.5 |
| 17 | 572.7 | 578.7 | +6.0 |
| 18 | 581.3 | 595.5 | +14.2 |
| 19 | 602.7 | 605.9 | +3.2 |
| 20 | 637.3 | 648.8 | +11.5 |
| 21 | 671.0 | 686.5 | +15.4 |
| 22 | 682.3 | 688.6 | +6.4 |
| 23 | 736.8 | 741.9 | +5.1 |
| 24 | 753.0 | 766.5 | +13.5 |
| 25 | 767.0 | 781.8 | +14.8 |
| 26 | 787.0 | 800.7 | +13.7 |
| 27 | 804.0 | 809.1 | +5.1 |
| 28 | 811.2 | 829.1 | +17.8 |
| 29 | 849.7 | 870.5 | +20.8 |
| 30 | 860.8 | 873.4 | +12.7 |
| 31 | 884.6 | 905.3 | +20.7 |
| 32 | 899.9 | 934.7 | +34.8 |
| 33 | 934.6 | 963.9 | +29.3 |
| 34 | 941.1 | 965.0 | +23.9 |
| 35 | 955.9 | 968.0 | +12.1 |
| 36 | 958.1 | 992.0 | +33.9 |
| 37 | 975.4 | 1009.6 | +34.3 |
| 38 | 1042.5 | 1048.3 | +5.8 |
| 39 | 1053.4 | 1061.9 | +8.5 |
| 40 | 1080.4 | 1090.5 | +10.1 |
| 41 | 1110.0 | 1121.5 | +11.5 |
| 42 | 1119.4 | 1124.9 | +5.5 |
| 43 | 1177.0 | 1182.4 | +5.4 |
| 44 | 1189.9 | 1188.3 | -1.6 |
| 45 | 1196.7 | 1193.4 | -3.3 |
| 46 | 1211.5 | 1216.3 | +4.8 |
| 47 | 1230.1 | 1227.6 | -2.5 |
| 48 | 1259.2 | 1266.6 | +7.5 |
| 49 | 1293.5 | 1299.9 | +6.4 |
| 50 | 1323.0 | 1320.8 | -2.2 |
| 51 | 1330.0 | 1339.2 | +9.3 |
| 52 | 1361.7 | 1357.3 | -4.4 |
| 53 | 1417.3 | 1421.2 | +3.9 |
| 54 | 1427.6 | 1431.3 | +3.7 |
| 55 | 1455.3 | 1466.2 | +10.8 |
| 56 | 1476.7 | 1489.0 | +12.3 |
| 57 | 1490.9 | 1504.4 | +13.5 |
| 58 | 1501.5 | 1516.4 | +14.9 |
| 59 | 1522.6 | 1545.9 | +23.3 |
| 60 | 1548.1 | 1580.5 | +32.4 |
| 61 | 1630.6 | 1661.9 | +31.3 |
| 62 | 1650.2 | 1686.0 | +35.8 |
| 63 | 1659.7 | 1690.6 | +30.8 |
| 64 | 1663.0 | 1707.3 | +44.3 |
| 65 | 1681.2 | 1722.3 | +41.1 |
| 66 | 3157.1 | 3204.5 | +47.4 |
| 67 | 3178.1 | 3221.5 | +43.4 |
| 68 | 3183.5 | 3227.0 | +43.5 |
| 69 | 3187.6 | 3230.3 | +42.7 |
| 70 | 3190.0 | 3232.9 | +42.9 |
| 71 | 3194.8 | 3237.9 | +43.1 |
| 72 | 3204.0 | 3246.8 | +42.7 |
| 73 | 3207.3 | 3249.9 | +42.6 |
| 74 | 3214.4 | 3257.9 | +43.5 |
| 75 | 3764.4 | 3802.4 | +38.0 |
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, 2026-10-02 16:05:02 → 2026-10-02 18:32:18, 8836 s, peak 6.45 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest