fluoranthene+CH3 C17H12
A2_9ca7d76762 · SMILES Cc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey IRQRKGIRFAUXIH-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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 | 34.1 | -65.9 | -100.0 |
| 2 | 78.2 | 88.3 | +10.1 |
| 3 | 118.4 | 131.4 | +13.0 |
| 4 | 169.9 | 175.6 | +5.7 |
| 5 | 171.7 | 185.7 | +13.9 |
| 6 | 208.3 | 215.0 | +6.8 |
| 7 | 265.5 | 272.7 | +7.3 |
| 8 | 317.5 | 320.3 | +2.8 |
| 9 | 342.8 | 350.5 | +7.7 |
| 10 | 350.6 | 355.6 | +5.0 |
| 11 | 442.4 | 447.1 | +4.7 |
| 12 | 460.7 | 472.1 | +11.4 |
| 13 | 471.5 | 478.8 | +7.3 |
| 14 | 472.1 | 482.4 | +10.3 |
| 15 | 490.5 | 497.5 | +7.0 |
| 16 | 560.6 | 564.6 | +3.9 |
| 17 | 577.5 | 582.0 | +4.5 |
| 18 | 590.5 | 597.4 | +6.9 |
| 19 | 595.1 | 606.3 | +11.2 |
| 20 | 640.4 | 648.2 | +7.8 |
| 21 | 658.2 | 670.9 | +12.7 |
| 22 | 686.4 | 693.8 | +7.4 |
| 23 | 720.6 | 725.8 | +5.2 |
| 24 | 754.2 | 766.1 | +11.9 |
| 25 | 788.3 | 802.1 | +13.9 |
| 26 | 799.4 | 813.3 | +13.9 |
| 27 | 816.4 | 819.4 | +3.0 |
| 28 | 828.6 | 845.5 | +16.9 |
| 29 | 849.9 | 868.9 | +19.0 |
| 30 | 860.5 | 870.8 | +10.3 |
| 31 | 900.5 | 918.2 | +17.7 |
| 32 | 912.7 | 936.5 | +23.8 |
| 33 | 919.8 | 941.4 | +21.7 |
| 34 | 931.9 | 949.3 | +17.4 |
| 35 | 947.7 | 980.0 | +32.3 |
| 36 | 964.5 | 1001.1 | +36.5 |
| 37 | 975.5 | 1006.8 | +31.4 |
| 38 | 999.0 | 1010.9 | +11.9 |
| 39 | 1031.2 | 1033.4 | +2.3 |
| 40 | 1045.7 | 1051.3 | +5.6 |
| 41 | 1070.5 | 1079.8 | +9.3 |
| 42 | 1073.4 | 1080.3 | +6.9 |
| 43 | 1124.1 | 1132.2 | +8.1 |
| 44 | 1131.0 | 1142.8 | +11.7 |
| 45 | 1173.0 | 1165.1 | -7.9 |
| 46 | 1189.9 | 1184.4 | -5.5 |
| 47 | 1214.7 | 1215.6 | +0.9 |
| 48 | 1230.7 | 1238.7 | +7.9 |
| 49 | 1246.5 | 1241.3 | -5.2 |
| 50 | 1262.4 | 1272.7 | +10.3 |
| 51 | 1301.3 | 1298.8 | -2.5 |
| 52 | 1325.1 | 1330.1 | +5.0 |
| 53 | 1354.1 | 1349.8 | -4.3 |
| 54 | 1408.7 | 1401.2 | -7.4 |
| 55 | 1411.0 | 1419.4 | +8.4 |
| 56 | 1442.6 | 1451.8 | +9.2 |
| 57 | 1453.9 | 1463.6 | +9.7 |
| 58 | 1467.7 | 1476.7 | +9.0 |
| 59 | 1473.3 | 1485.7 | +12.4 |
| 60 | 1505.0 | 1521.5 | +16.5 |
| 61 | 1511.9 | 1523.6 | +11.8 |
| 62 | 1518.2 | 1524.9 | +6.7 |
| 63 | 1528.5 | 1546.5 | +18.0 |
| 64 | 1539.9 | 1570.1 | +30.2 |
| 65 | 1627.7 | 1659.6 | +31.8 |
| 66 | 1654.5 | 1682.9 | +28.3 |
| 67 | 1658.5 | 1695.8 | +37.3 |
| 68 | 1667.7 | 1714.5 | +46.9 |
| 69 | 1674.6 | 1718.1 | +43.5 |
| 70 | 3037.9 | 3074.8 | +36.9 |
| 71 | 3095.2 | 3144.3 | +49.1 |
| 72 | 3122.9 | 3170.7 | +47.8 |
| 73 | 3173.8 | 3217.4 | +43.6 |
| 74 | 3175.4 | 3219.5 | +44.1 |
| 75 | 3179.1 | 3222.4 | +43.3 |
| 76 | 3179.9 | 3223.2 | +43.3 |
| 77 | 3188.9 | 3232.3 | +43.4 |
| 78 | 3189.9 | 3232.9 | +43.0 |
| 79 | 3193.7 | 3236.8 | +43.1 |
| 80 | 3202.4 | 3246.1 | +43.8 |
| 81 | 3204.2 | 3246.5 | +42.3 |
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, 2026-10-04 05:32:06 → 2026-10-04 08:14:57, 9771 s, peak 6.79 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest