fluoranthene+Cl C16H9Cl
A2_76e9c2ae8a · SMILES Clc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey MYJMCTFASOFGEO-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | 80.2 | 91.0 | +10.8 |
| 2 | 109.9 | 121.9 | +12.0 |
| 3 | 123.2 | 132.7 | +9.5 |
| 4 | 154.9 | 158.7 | +3.8 |
| 5 | 215.5 | 222.4 | +6.9 |
| 6 | 260.6 | 265.7 | +5.1 |
| 7 | 302.4 | 307.4 | +5.0 |
| 8 | 319.3 | 329.8 | +10.4 |
| 9 | 325.1 | 332.1 | +7.0 |
| 10 | 425.4 | 430.5 | +5.1 |
| 11 | 443.2 | 448.2 | +5.0 |
| 12 | 447.1 | 456.6 | +9.6 |
| 13 | 485.0 | 486.4 | +1.3 |
| 14 | 514.2 | 521.8 | +7.6 |
| 15 | 515.7 | 525.8 | +10.1 |
| 16 | 571.4 | 575.3 | +3.9 |
| 17 | 575.2 | 588.8 | +13.7 |
| 18 | 628.5 | 633.1 | +4.6 |
| 19 | 634.1 | 640.4 | +6.3 |
| 20 | 652.8 | 657.2 | +4.4 |
| 21 | 667.5 | 685.4 | +17.9 |
| 22 | 688.5 | 696.7 | +8.1 |
| 23 | 761.8 | 772.7 | +10.9 |
| 24 | 769.9 | 780.4 | +10.5 |
| 25 | 777.4 | 783.5 | +6.1 |
| 26 | 798.7 | 809.8 | +11.1 |
| 27 | 808.6 | 824.7 | +16.1 |
| 28 | 845.9 | 860.2 | +14.3 |
| 29 | 879.5 | 890.6 | +11.1 |
| 30 | 891.7 | 909.3 | +17.5 |
| 31 | 917.8 | 927.7 | +9.9 |
| 32 | 919.3 | 942.3 | +23.0 |
| 33 | 942.8 | 971.7 | +29.0 |
| 34 | 954.5 | 983.4 | +28.9 |
| 35 | 973.6 | 999.5 | +25.9 |
| 36 | 982.9 | 1007.0 | +24.2 |
| 37 | 989.5 | 1015.0 | +25.5 |
| 38 | 1056.1 | 1064.6 | +8.4 |
| 39 | 1060.1 | 1065.3 | +5.1 |
| 40 | 1112.3 | 1123.5 | +11.2 |
| 41 | 1133.7 | 1144.7 | +11.0 |
| 42 | 1142.4 | 1148.2 | +5.8 |
| 43 | 1173.0 | 1169.8 | -3.1 |
| 44 | 1194.5 | 1190.6 | -4.0 |
| 45 | 1205.8 | 1201.4 | -4.3 |
| 46 | 1227.7 | 1222.5 | -5.2 |
| 47 | 1259.5 | 1264.4 | +4.9 |
| 48 | 1292.4 | 1295.6 | +3.2 |
| 49 | 1325.3 | 1322.8 | -2.5 |
| 50 | 1341.3 | 1338.9 | -2.4 |
| 51 | 1398.2 | 1396.4 | -1.9 |
| 52 | 1413.3 | 1415.4 | +2.1 |
| 53 | 1456.6 | 1465.5 | +8.8 |
| 54 | 1464.6 | 1472.4 | +7.8 |
| 55 | 1476.9 | 1494.0 | +17.1 |
| 56 | 1502.8 | 1518.2 | +15.4 |
| 57 | 1516.7 | 1538.6 | +21.9 |
| 58 | 1535.3 | 1563.5 | +28.2 |
| 59 | 1628.6 | 1662.5 | +33.9 |
| 60 | 1642.3 | 1676.5 | +34.2 |
| 61 | 1651.0 | 1693.5 | +42.5 |
| 62 | 1661.3 | 1704.0 | +42.7 |
| 63 | 1668.6 | 1712.3 | +43.7 |
| 64 | 3182.4 | 3225.4 | +43.1 |
| 65 | 3183.4 | 3226.0 | +42.6 |
| 66 | 3191.9 | 3235.3 | +43.4 |
| 67 | 3193.3 | 3236.5 | +43.2 |
| 68 | 3194.2 | 3236.8 | +42.6 |
| 69 | 3205.7 | 3248.3 | +42.6 |
| 70 | 3207.1 | 3249.4 | +42.3 |
| 71 | 3222.1 | 3264.9 | +42.8 |
| 72 | 3230.9 | 3271.9 | +41.0 |
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, 2026-10-03 12:54:23 → 2026-10-03 15:18:43, 8659 s, peak 6.48 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest