fluoranthene+Cl C16H9Cl
A2_ae6934f7a9 · SMILES Clc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey VFQKSZWWOKBPFF-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 | 69.2 | 81.6 | +12.4 |
| 2 | 119.8 | 133.2 | +13.4 |
| 3 | 151.8 | 166.3 | +14.6 |
| 4 | 170.9 | 177.3 | +6.4 |
| 5 | 180.3 | 193.1 | +12.8 |
| 6 | 239.0 | 242.9 | +3.8 |
| 7 | 283.1 | 290.4 | +7.3 |
| 8 | 318.3 | 321.8 | +3.5 |
| 9 | 345.4 | 355.7 | +10.3 |
| 10 | 428.1 | 432.6 | +4.5 |
| 11 | 442.1 | 449.6 | +7.4 |
| 12 | 466.5 | 478.8 | +12.3 |
| 13 | 470.0 | 480.6 | +10.5 |
| 14 | 511.6 | 517.3 | +5.6 |
| 15 | 546.3 | 549.4 | +3.1 |
| 16 | 571.1 | 576.3 | +5.2 |
| 17 | 575.5 | 590.1 | +14.7 |
| 18 | 586.5 | 590.5 | +4.0 |
| 19 | 647.2 | 658.2 | +11.0 |
| 20 | 654.2 | 661.3 | +7.0 |
| 21 | 658.6 | 676.1 | +17.6 |
| 22 | 702.9 | 707.0 | +4.1 |
| 23 | 759.8 | 773.2 | +13.4 |
| 24 | 775.1 | 787.8 | +12.7 |
| 25 | 795.1 | 801.5 | +6.3 |
| 26 | 796.5 | 810.1 | +13.5 |
| 27 | 830.9 | 839.0 | +8.1 |
| 28 | 833.9 | 850.7 | +16.8 |
| 29 | 847.9 | 872.3 | +24.5 |
| 30 | 888.5 | 909.7 | +21.2 |
| 31 | 921.7 | 944.6 | +22.9 |
| 32 | 932.1 | 949.6 | +17.5 |
| 33 | 938.3 | 969.9 | +31.6 |
| 34 | 942.8 | 974.7 | +31.9 |
| 35 | 977.5 | 1012.1 | +34.7 |
| 36 | 979.2 | 1012.9 | +33.7 |
| 37 | 1002.4 | 1013.9 | +11.5 |
| 38 | 1052.2 | 1060.1 | +7.9 |
| 39 | 1060.0 | 1065.1 | +5.1 |
| 40 | 1099.5 | 1111.9 | +12.5 |
| 41 | 1119.3 | 1121.8 | +2.5 |
| 42 | 1141.0 | 1150.6 | +9.6 |
| 43 | 1180.6 | 1183.8 | +3.2 |
| 44 | 1193.4 | 1186.6 | -6.8 |
| 45 | 1208.2 | 1200.3 | -7.9 |
| 46 | 1241.8 | 1237.8 | -4.1 |
| 47 | 1247.6 | 1255.0 | +7.5 |
| 48 | 1299.9 | 1297.1 | -2.8 |
| 49 | 1330.0 | 1330.3 | +0.3 |
| 50 | 1351.7 | 1344.3 | -7.4 |
| 51 | 1385.8 | 1379.5 | -6.3 |
| 52 | 1413.5 | 1416.8 | +3.3 |
| 53 | 1437.2 | 1447.2 | +10.0 |
| 54 | 1461.2 | 1469.3 | +8.1 |
| 55 | 1485.5 | 1500.4 | +14.9 |
| 56 | 1497.8 | 1512.5 | +14.8 |
| 57 | 1515.7 | 1538.4 | +22.7 |
| 58 | 1534.8 | 1567.9 | +33.2 |
| 59 | 1632.8 | 1663.0 | +30.2 |
| 60 | 1640.2 | 1674.2 | +34.0 |
| 61 | 1656.6 | 1692.8 | +36.2 |
| 62 | 1662.0 | 1708.1 | +46.1 |
| 63 | 1671.3 | 1713.9 | +42.6 |
| 64 | 3180.7 | 3223.9 | +43.2 |
| 65 | 3185.8 | 3228.9 | +43.1 |
| 66 | 3187.7 | 3229.9 | +42.3 |
| 67 | 3195.3 | 3238.5 | +43.2 |
| 68 | 3197.2 | 3240.2 | +43.0 |
| 69 | 3202.1 | 3244.9 | +42.8 |
| 70 | 3209.8 | 3252.9 | +43.2 |
| 71 | 3220.5 | 3261.9 | +41.4 |
| 72 | 3221.8 | 3264.3 | +42.6 |
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 12:01:34 → 2026-10-04 14:25:14, 8620 s, peak 6.49 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest