fluoranthene+Cl C16H9Cl
A2_e9df4561cc · SMILES Clc1cccc2c1-c1cccc3cccc-2c13 · InChIKey VTRHEZBKUFMTNM-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 | 69.4 | 82.5 | +13.1 |
| 2 | 105.7 | 117.3 | +11.6 |
| 3 | 152.6 | 159.6 | +7.0 |
| 4 | 172.0 | 184.8 | +12.8 |
| 5 | 200.8 | 210.6 | +9.8 |
| 6 | 262.7 | 269.7 | +7.0 |
| 7 | 269.8 | 275.3 | +5.5 |
| 8 | 314.8 | 319.6 | +4.8 |
| 9 | 358.3 | 360.2 | +2.0 |
| 10 | 410.5 | 415.7 | +5.2 |
| 11 | 442.7 | 454.5 | +11.8 |
| 12 | 470.9 | 479.1 | +8.2 |
| 13 | 499.3 | 503.7 | +4.5 |
| 14 | 509.0 | 515.2 | +6.2 |
| 15 | 522.7 | 534.4 | +11.7 |
| 16 | 577.1 | 580.3 | +3.2 |
| 17 | 577.8 | 592.1 | +14.3 |
| 18 | 588.3 | 593.4 | +5.1 |
| 19 | 633.0 | 636.1 | +3.1 |
| 20 | 643.8 | 651.2 | +7.4 |
| 21 | 652.6 | 666.0 | +13.3 |
| 22 | 750.9 | 760.0 | +9.1 |
| 23 | 758.0 | 766.1 | +8.1 |
| 24 | 776.6 | 787.7 | +11.1 |
| 25 | 783.4 | 792.5 | +9.1 |
| 26 | 792.9 | 805.2 | +12.3 |
| 27 | 812.1 | 821.9 | +9.8 |
| 28 | 817.9 | 830.0 | +12.1 |
| 29 | 849.0 | 862.7 | +13.7 |
| 30 | 901.9 | 927.0 | +25.1 |
| 31 | 916.9 | 944.6 | +27.7 |
| 32 | 928.7 | 952.1 | +23.4 |
| 33 | 941.2 | 954.8 | +13.6 |
| 34 | 963.0 | 998.1 | +35.1 |
| 35 | 969.4 | 999.1 | +29.7 |
| 36 | 981.6 | 1000.8 | +19.2 |
| 37 | 988.3 | 1010.9 | +22.6 |
| 38 | 1052.3 | 1055.7 | +3.3 |
| 39 | 1074.2 | 1082.8 | +8.6 |
| 40 | 1088.1 | 1095.7 | +7.6 |
| 41 | 1136.1 | 1148.4 | +12.3 |
| 42 | 1141.9 | 1151.3 | +9.4 |
| 43 | 1180.2 | 1165.4 | -14.8 |
| 44 | 1194.4 | 1188.5 | -6.0 |
| 45 | 1218.0 | 1214.9 | -3.2 |
| 46 | 1232.5 | 1234.5 | +2.1 |
| 47 | 1259.5 | 1260.8 | +1.3 |
| 48 | 1275.3 | 1281.1 | +5.8 |
| 49 | 1303.2 | 1301.9 | -1.2 |
| 50 | 1353.2 | 1346.7 | -6.5 |
| 51 | 1409.6 | 1404.9 | -4.7 |
| 52 | 1416.2 | 1420.9 | +4.7 |
| 53 | 1436.3 | 1447.7 | +11.4 |
| 54 | 1470.0 | 1474.7 | +4.7 |
| 55 | 1484.1 | 1499.0 | +14.9 |
| 56 | 1486.0 | 1502.5 | +16.5 |
| 57 | 1519.5 | 1542.1 | +22.6 |
| 58 | 1540.1 | 1569.4 | +29.3 |
| 59 | 1613.9 | 1649.5 | +35.7 |
| 60 | 1651.1 | 1681.2 | +30.1 |
| 61 | 1655.5 | 1696.0 | +40.5 |
| 62 | 1657.4 | 1701.6 | +44.3 |
| 63 | 1673.9 | 1717.7 | +43.7 |
| 64 | 3182.3 | 3225.3 | +43.1 |
| 65 | 3183.8 | 3226.6 | +42.8 |
| 66 | 3189.9 | 3232.9 | +43.0 |
| 67 | 3192.4 | 3234.1 | +41.8 |
| 68 | 3200.5 | 3243.5 | +42.9 |
| 69 | 3205.5 | 3248.2 | +42.6 |
| 70 | 3206.9 | 3249.6 | +42.7 |
| 71 | 3226.9 | 3268.0 | +41.2 |
| 72 | 3233.7 | 3277.6 | +44.0 |
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, 2026-10-05 08:16:47 → 2026-10-05 10:39:39, 8572 s, peak 6.48 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest