fluoranthene+CH3 C17H12
A2_c587225988 · SMILES Cc1cccc2c1-c1cccc3cccc-2c13 · InChIKey NJJWFOFOQXHASJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
81 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 | 82.4 | 90.4 | +8.0 |
| 2 | 104.8 | 117.5 | +12.6 |
| 3 | 162.5 | 149.6 | -13.0 |
| 4 | 184.8 | 190.1 | +5.3 |
| 5 | 190.2 | 195.8 | +5.7 |
| 6 | 214.1 | 224.5 | +10.3 |
| 7 | 266.3 | 273.9 | +7.6 |
| 8 | 306.9 | 305.1 | -1.8 |
| 9 | 315.2 | 318.8 | +3.6 |
| 10 | 367.9 | 372.1 | +4.2 |
| 11 | 443.6 | 456.3 | +12.6 |
| 12 | 471.9 | 478.1 | +6.2 |
| 13 | 476.0 | 481.7 | +5.7 |
| 14 | 495.7 | 497.3 | +1.5 |
| 15 | 520.4 | 529.4 | +9.0 |
| 16 | 546.5 | 551.0 | +4.5 |
| 17 | 573.6 | 577.2 | +3.5 |
| 18 | 579.6 | 593.5 | +13.9 |
| 19 | 612.0 | 613.8 | +1.7 |
| 20 | 636.8 | 640.2 | +3.4 |
| 21 | 646.7 | 655.0 | +8.4 |
| 22 | 656.0 | 668.1 | +12.1 |
| 23 | 755.3 | 768.1 | +12.8 |
| 24 | 775.8 | 783.0 | +7.2 |
| 25 | 777.9 | 792.4 | +14.5 |
| 26 | 794.9 | 808.5 | +13.7 |
| 27 | 815.3 | 821.4 | +6.1 |
| 28 | 817.9 | 829.9 | +11.9 |
| 29 | 835.4 | 844.1 | +8.7 |
| 30 | 850.3 | 866.0 | +15.8 |
| 31 | 902.6 | 931.4 | +28.7 |
| 32 | 912.9 | 938.8 | +25.8 |
| 33 | 920.8 | 946.4 | +25.6 |
| 34 | 949.6 | 956.7 | +7.1 |
| 35 | 961.3 | 994.9 | +33.5 |
| 36 | 966.0 | 1002.1 | +36.2 |
| 37 | 976.8 | 1005.2 | +28.4 |
| 38 | 999.0 | 1013.0 | +14.0 |
| 39 | 1034.8 | 1041.8 | +7.0 |
| 40 | 1067.3 | 1069.3 | +2.0 |
| 41 | 1074.0 | 1078.4 | +4.3 |
| 42 | 1075.2 | 1085.3 | +10.1 |
| 43 | 1104.5 | 1113.7 | +9.2 |
| 44 | 1144.3 | 1151.9 | +7.6 |
| 45 | 1176.0 | 1164.1 | -11.9 |
| 46 | 1196.6 | 1189.6 | -7.0 |
| 47 | 1213.6 | 1217.3 | +3.7 |
| 48 | 1219.5 | 1222.8 | +3.3 |
| 49 | 1253.5 | 1250.8 | -2.7 |
| 50 | 1269.0 | 1280.5 | +11.5 |
| 51 | 1291.0 | 1291.3 | +0.3 |
| 52 | 1309.8 | 1309.7 | -0.1 |
| 53 | 1358.0 | 1352.7 | -5.3 |
| 54 | 1410.5 | 1403.6 | -6.9 |
| 55 | 1415.1 | 1422.2 | +7.1 |
| 56 | 1438.0 | 1448.1 | +10.1 |
| 57 | 1442.6 | 1451.3 | +8.6 |
| 58 | 1469.1 | 1475.3 | +6.2 |
| 59 | 1483.8 | 1497.1 | +13.3 |
| 60 | 1493.4 | 1512.5 | +19.1 |
| 61 | 1513.8 | 1516.7 | +2.9 |
| 62 | 1525.9 | 1532.5 | +6.7 |
| 63 | 1530.9 | 1549.4 | +18.5 |
| 64 | 1544.5 | 1574.2 | +29.7 |
| 65 | 1633.7 | 1672.6 | +38.9 |
| 66 | 1647.8 | 1681.1 | +33.3 |
| 67 | 1655.1 | 1692.4 | +37.3 |
| 68 | 1658.9 | 1697.0 | +38.1 |
| 69 | 1673.0 | 1715.5 | +42.5 |
| 70 | 3039.1 | 3075.5 | +36.4 |
| 71 | 3089.4 | 3140.4 | +51.0 |
| 72 | 3123.8 | 3171.7 | +47.9 |
| 73 | 3175.8 | 3220.1 | +44.3 |
| 74 | 3178.7 | 3222.2 | +43.4 |
| 75 | 3180.5 | 3224.1 | +43.6 |
| 76 | 3186.7 | 3230.4 | +43.7 |
| 77 | 3190.1 | 3232.9 | +42.7 |
| 78 | 3197.7 | 3241.0 | +43.4 |
| 79 | 3202.1 | 3245.6 | +43.4 |
| 80 | 3207.0 | 3249.5 | +42.5 |
| 81 | 3220.4 | 3263.9 | +43.4 |
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, 2026-10-04 18:22:14 → 2026-10-04 21:09:25, 10031 s, peak 6.92 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest