fluoranthene+Cl C16H9Cl
A2_8cb80a9eb5 · SMILES Clc1cc2c3c(cccc3c1)-c1ccccc1-2 · InChIKey FCTJKWJLMFBOSQ-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 | 80.5 | 95.8 | +15.3 |
| 2 | 108.2 | 124.2 | +16.0 |
| 3 | 140.7 | 152.5 | +11.8 |
| 4 | 153.6 | 159.8 | +6.2 |
| 5 | 224.6 | 236.3 | +11.7 |
| 6 | 252.8 | 259.7 | +6.9 |
| 7 | 276.6 | 287.2 | +10.6 |
| 8 | 309.9 | 314.8 | +4.9 |
| 9 | 339.0 | 343.3 | +4.3 |
| 10 | 375.9 | 380.6 | +4.7 |
| 11 | 442.0 | 449.1 | +7.1 |
| 12 | 448.3 | 459.8 | +11.4 |
| 13 | 493.6 | 498.3 | +4.8 |
| 14 | 512.1 | 524.2 | +12.0 |
| 15 | 519.7 | 527.2 | +7.5 |
| 16 | 587.1 | 591.1 | +4.0 |
| 17 | 592.4 | 606.1 | +13.7 |
| 18 | 618.0 | 622.5 | +4.5 |
| 19 | 630.4 | 638.3 | +7.9 |
| 20 | 643.4 | 648.1 | +4.7 |
| 21 | 650.3 | 663.6 | +13.3 |
| 22 | 710.2 | 712.7 | +2.5 |
| 23 | 760.6 | 774.7 | +14.1 |
| 24 | 771.2 | 783.8 | +12.6 |
| 25 | 796.3 | 810.3 | +14.0 |
| 26 | 804.2 | 813.5 | +9.3 |
| 27 | 823.8 | 837.5 | +13.7 |
| 28 | 852.6 | 858.8 | +6.1 |
| 29 | 877.5 | 897.3 | +19.8 |
| 30 | 885.1 | 907.5 | +22.4 |
| 31 | 899.9 | 923.2 | +23.3 |
| 32 | 918.3 | 937.9 | +19.5 |
| 33 | 928.7 | 948.1 | +19.4 |
| 34 | 939.2 | 972.5 | +33.3 |
| 35 | 974.3 | 997.9 | +23.6 |
| 36 | 980.1 | 1009.2 | +29.1 |
| 37 | 989.5 | 1013.4 | +23.9 |
| 38 | 1052.5 | 1059.8 | +7.3 |
| 39 | 1056.6 | 1063.5 | +6.9 |
| 40 | 1090.0 | 1101.8 | +11.8 |
| 41 | 1112.8 | 1118.1 | +5.2 |
| 42 | 1144.3 | 1151.4 | +7.1 |
| 43 | 1182.8 | 1185.1 | +2.3 |
| 44 | 1193.5 | 1189.3 | -4.2 |
| 45 | 1207.4 | 1191.0 | -16.4 |
| 46 | 1237.1 | 1227.4 | -9.7 |
| 47 | 1251.3 | 1257.4 | +6.0 |
| 48 | 1299.2 | 1298.9 | -0.2 |
| 49 | 1329.8 | 1332.0 | +2.2 |
| 50 | 1349.2 | 1337.5 | -11.8 |
| 51 | 1396.5 | 1399.2 | +2.7 |
| 52 | 1414.1 | 1421.8 | +7.7 |
| 53 | 1435.1 | 1444.7 | +9.6 |
| 54 | 1461.5 | 1466.8 | +5.3 |
| 55 | 1484.1 | 1498.7 | +14.6 |
| 56 | 1504.7 | 1518.7 | +14.0 |
| 57 | 1511.5 | 1532.1 | +20.6 |
| 58 | 1530.4 | 1566.4 | +36.0 |
| 59 | 1633.6 | 1663.4 | +29.8 |
| 60 | 1649.5 | 1679.3 | +29.8 |
| 61 | 1655.3 | 1697.2 | +41.9 |
| 62 | 1659.3 | 1703.7 | +44.4 |
| 63 | 1670.1 | 1713.7 | +43.6 |
| 64 | 3181.4 | 3224.6 | +43.1 |
| 65 | 3183.4 | 3226.5 | +43.1 |
| 66 | 3187.0 | 3229.6 | +42.5 |
| 67 | 3194.2 | 3237.3 | +43.1 |
| 68 | 3197.8 | 3240.6 | +42.8 |
| 69 | 3204.7 | 3249.7 | +45.0 |
| 70 | 3210.7 | 3253.2 | +42.5 |
| 71 | 3214.7 | 3256.7 | +41.9 |
| 72 | 3217.0 | 3259.6 | +42.7 |
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 21:37:03 → 2026-10-03 23:54:59, 8276 s, peak 6.49 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest