benzo[k]fluoranthene C20H12
P3_cb85f79bc2 · SMILES c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 · InChIKey HAXBIWFMXWRORI-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
90 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 | 61.9 | 73.2 | +11.4 |
| 2 | 82.8 | 93.4 | +10.7 |
| 3 | 143.3 | 148.2 | +4.9 |
| 4 | 166.7 | 179.3 | +12.5 |
| 5 | 175.4 | 186.3 | +10.8 |
| 6 | 213.9 | 218.1 | +4.2 |
| 7 | 284.3 | 291.3 | +6.9 |
| 8 | 292.2 | 294.3 | +2.1 |
| 9 | 319.0 | 322.6 | +3.6 |
| 10 | 336.0 | 342.7 | +6.7 |
| 11 | 422.9 | 428.2 | +5.3 |
| 12 | 461.6 | 465.7 | +4.1 |
| 13 | 464.9 | 475.9 | +11.0 |
| 14 | 473.2 | 480.9 | +7.7 |
| 15 | 487.5 | 493.3 | +5.8 |
| 16 | 505.8 | 510.4 | +4.6 |
| 17 | 548.2 | 552.5 | +4.4 |
| 18 | 563.4 | 566.5 | +3.1 |
| 19 | 564.2 | 576.6 | +12.5 |
| 20 | 596.7 | 597.6 | +0.9 |
| 21 | 615.9 | 618.5 | +2.6 |
| 22 | 638.4 | 645.8 | +7.4 |
| 23 | 639.1 | 653.4 | +14.3 |
| 24 | 684.5 | 688.2 | +3.7 |
| 25 | 697.6 | 702.6 | +4.9 |
| 26 | 742.7 | 750.0 | +7.4 |
| 27 | 762.8 | 772.8 | +10.1 |
| 28 | 772.9 | 786.5 | +13.5 |
| 29 | 779.0 | 787.9 | +8.9 |
| 30 | 791.8 | 803.2 | +11.3 |
| 31 | 798.3 | 808.0 | +9.7 |
| 32 | 817.8 | 821.5 | +3.7 |
| 33 | 844.7 | 858.8 | +14.1 |
| 34 | 865.4 | 881.5 | +16.1 |
| 35 | 886.7 | 893.6 | +6.9 |
| 36 | 893.2 | 916.8 | +23.6 |
| 37 | 906.4 | 931.3 | +24.9 |
| 38 | 917.7 | 941.8 | +24.0 |
| 39 | 918.1 | 946.3 | +28.2 |
| 40 | 941.8 | 950.0 | +8.3 |
| 41 | 953.6 | 962.2 | +8.6 |
| 42 | 954.4 | 985.7 | +31.3 |
| 43 | 966.7 | 996.4 | +29.7 |
| 44 | 977.0 | 1006.1 | +29.1 |
| 45 | 986.1 | 1016.5 | +30.4 |
| 46 | 1043.8 | 1047.7 | +3.9 |
| 47 | 1054.4 | 1062.7 | +8.3 |
| 48 | 1070.9 | 1080.7 | +9.8 |
| 49 | 1116.0 | 1125.0 | +8.9 |
| 50 | 1123.0 | 1132.5 | +9.6 |
| 51 | 1169.3 | 1163.8 | -5.5 |
| 52 | 1187.5 | 1166.0 | -21.5 |
| 53 | 1189.7 | 1176.1 | -13.6 |
| 54 | 1211.3 | 1212.2 | +0.9 |
| 55 | 1229.0 | 1220.4 | -8.6 |
| 56 | 1243.8 | 1239.3 | -4.5 |
| 57 | 1251.5 | 1252.8 | +1.2 |
| 58 | 1268.1 | 1274.4 | +6.3 |
| 59 | 1291.8 | 1300.9 | +9.1 |
| 60 | 1305.6 | 1313.6 | +7.9 |
| 61 | 1373.1 | 1382.2 | +9.1 |
| 62 | 1384.5 | 1392.3 | +7.7 |
| 63 | 1403.8 | 1399.2 | -4.6 |
| 64 | 1410.2 | 1400.2 | -10.0 |
| 65 | 1447.8 | 1457.3 | +9.5 |
| 66 | 1456.9 | 1460.6 | +3.7 |
| 67 | 1472.3 | 1476.4 | +4.1 |
| 68 | 1486.7 | 1503.5 | +16.8 |
| 69 | 1492.2 | 1508.8 | +16.5 |
| 70 | 1515.2 | 1539.3 | +24.1 |
| 71 | 1539.2 | 1568.2 | +28.9 |
| 72 | 1556.6 | 1580.2 | +23.6 |
| 73 | 1632.8 | 1661.0 | +28.2 |
| 74 | 1653.5 | 1683.1 | +29.6 |
| 75 | 1658.4 | 1698.1 | +39.7 |
| 76 | 1668.5 | 1701.2 | +32.7 |
| 77 | 1673.2 | 1716.1 | +42.9 |
| 78 | 1687.0 | 1736.8 | +49.8 |
| 79 | 3174.6 | 3218.8 | +44.2 |
| 80 | 3176.9 | 3221.4 | +44.5 |
| 81 | 3178.3 | 3221.9 | +43.6 |
| 82 | 3179.6 | 3223.1 | +43.5 |
| 83 | 3179.8 | 3223.1 | +43.3 |
| 84 | 3182.4 | 3225.9 | +43.5 |
| 85 | 3190.3 | 3233.6 | +43.2 |
| 86 | 3191.5 | 3234.2 | +42.7 |
| 87 | 3194.2 | 3237.4 | +43.2 |
| 88 | 3203.3 | 3245.9 | +42.5 |
| 89 | 3203.8 | 3246.8 | +43.0 |
| 90 | 3207.8 | 3250.4 | +42.6 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-13 14:31:40 → 2026-10-13 18:29:59, 14298 s, peak 8.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest