fluoranthene+Cl+ C16H9Cl
P3c_311e979a14 · SMILES Clc1ccc2c(c1)-c1cccc3cccc-2c13 · InChIKey IVGPRQSZXKDUPG-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 | 60.5 | 75.6 | +15.1 |
| 2 | 113.1 | 123.6 | +10.5 |
| 3 | 145.5 | 151.6 | +6.1 |
| 4 | 169.1 | 177.9 | +8.8 |
| 5 | 181.1 | 193.3 | +12.3 |
| 6 | 253.0 | 260.7 | +7.7 |
| 7 | 268.8 | 272.3 | +3.5 |
| 8 | 312.6 | 320.7 | +8.1 |
| 9 | 324.9 | 331.3 | +6.4 |
| 10 | 428.6 | 434.7 | +6.1 |
| 11 | 432.9 | 437.4 | +4.4 |
| 12 | 435.6 | 444.4 | +8.8 |
| 13 | 465.2 | 474.9 | +9.7 |
| 14 | 479.3 | 482.1 | +2.8 |
| 15 | 527.9 | 533.7 | +5.8 |
| 16 | 554.5 | 558.4 | +3.9 |
| 17 | 566.3 | 567.3 | +0.9 |
| 18 | 582.9 | 586.6 | +3.7 |
| 19 | 625.6 | 635.1 | +9.5 |
| 20 | 644.0 | 650.6 | +6.6 |
| 21 | 659.4 | 664.1 | +4.6 |
| 22 | 676.3 | 679.6 | +3.4 |
| 23 | 747.7 | 752.0 | +4.3 |
| 24 | 771.9 | 775.5 | +3.6 |
| 25 | 795.7 | 808.8 | +13.0 |
| 26 | 804.1 | 811.9 | +7.8 |
| 27 | 815.3 | 822.1 | +6.8 |
| 28 | 835.2 | 847.9 | +12.7 |
| 29 | 847.9 | 859.0 | +11.1 |
| 30 | 909.8 | 923.2 | +13.4 |
| 31 | 922.9 | 930.3 | +7.4 |
| 32 | 942.2 | 963.6 | +21.4 |
| 33 | 959.6 | 981.5 | +21.9 |
| 34 | 978.9 | 997.8 | +18.9 |
| 35 | 991.8 | 1005.1 | +13.4 |
| 36 | 1002.7 | 1034.3 | +31.5 |
| 37 | 1011.9 | 1037.5 | +25.6 |
| 38 | 1048.8 | 1042.0 | -6.7 |
| 39 | 1067.2 | 1067.2 | -0.0 |
| 40 | 1086.3 | 1088.6 | +2.2 |
| 41 | 1094.4 | 1100.3 | +5.9 |
| 42 | 1130.9 | 1139.1 | +8.1 |
| 43 | 1171.8 | 1169.9 | -2.0 |
| 44 | 1187.4 | 1174.8 | -12.7 |
| 45 | 1218.1 | 1214.0 | -4.0 |
| 46 | 1254.5 | 1240.5 | -14.0 |
| 47 | 1263.0 | 1261.1 | -1.9 |
| 48 | 1267.6 | 1272.3 | +4.6 |
| 49 | 1305.0 | 1314.8 | +9.8 |
| 50 | 1329.3 | 1337.7 | +8.3 |
| 51 | 1372.2 | 1379.3 | +7.1 |
| 52 | 1414.9 | 1406.8 | -8.0 |
| 53 | 1427.2 | 1427.5 | +0.3 |
| 54 | 1449.0 | 1461.2 | +12.2 |
| 55 | 1482.6 | 1488.6 | +6.0 |
| 56 | 1486.3 | 1498.0 | +11.7 |
| 57 | 1503.1 | 1521.8 | +18.8 |
| 58 | 1538.0 | 1549.9 | +11.9 |
| 59 | 1553.3 | 1585.6 | +32.3 |
| 60 | 1592.9 | 1626.7 | +33.8 |
| 61 | 1635.1 | 1664.6 | +29.6 |
| 62 | 1640.6 | 1676.8 | +36.2 |
| 63 | 1661.8 | 1692.2 | +30.4 |
| 64 | 3209.2 | 3249.3 | +40.1 |
| 65 | 3209.9 | 3250.6 | +40.7 |
| 66 | 3215.9 | 3256.2 | +40.3 |
| 67 | 3217.4 | 3258.5 | +41.2 |
| 68 | 3219.2 | 3259.8 | +40.5 |
| 69 | 3229.2 | 3268.8 | +39.6 |
| 70 | 3230.9 | 3271.8 | +40.9 |
| 71 | 3231.9 | 3272.2 | +40.4 |
| 72 | 3243.2 | 3283.0 | +39.8 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-12 11:52:36 → 2026-10-12 16:44:12, 17495 s, peak 6.42 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest