benzo[k]fluoranthene+CF3 C21H11F3
P3_082a4af67e · SMILES FC(F)(F)c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 · InChIKey LOCBDTFUULDLQK-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
99 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 | 16.4 | 50.8 | +34.4 |
| 2 | 37.0 | 58.3 | +21.4 |
| 3 | 72.3 | 86.9 | +14.5 |
| 4 | 92.6 | 99.7 | +7.1 |
| 5 | 111.7 | 125.3 | +13.6 |
| 6 | 170.6 | 176.5 | +5.9 |
| 7 | 171.6 | 185.7 | +14.1 |
| 8 | 182.0 | 193.7 | +11.7 |
| 9 | 214.9 | 220.2 | +5.3 |
| 10 | 216.1 | 221.4 | +5.3 |
| 11 | 277.7 | 285.3 | +7.6 |
| 12 | 313.9 | 318.3 | +4.4 |
| 13 | 326.1 | 333.0 | +7.0 |
| 14 | 362.9 | 366.9 | +4.0 |
| 15 | 398.6 | 406.9 | +8.3 |
| 16 | 416.4 | 421.1 | +4.7 |
| 17 | 426.1 | 432.5 | +6.4 |
| 18 | 470.0 | 476.3 | +6.3 |
| 19 | 473.1 | 481.6 | +8.5 |
| 20 | 473.4 | 485.6 | +12.2 |
| 21 | 489.1 | 495.2 | +6.0 |
| 22 | 508.4 | 512.2 | +3.8 |
| 23 | 532.5 | 541.7 | +9.1 |
| 24 | 558.7 | 562.7 | +4.0 |
| 25 | 565.1 | 571.6 | +6.4 |
| 26 | 592.5 | 596.4 | +4.0 |
| 27 | 602.2 | 605.0 | +2.9 |
| 28 | 628.5 | 641.3 | +12.8 |
| 29 | 637.8 | 642.8 | +5.1 |
| 30 | 639.4 | 647.0 | +7.5 |
| 31 | 669.2 | 681.7 | +12.6 |
| 32 | 684.7 | 688.7 | +4.1 |
| 33 | 703.0 | 708.1 | +5.2 |
| 34 | 743.5 | 753.5 | +10.0 |
| 35 | 761.4 | 768.6 | +7.2 |
| 36 | 770.1 | 785.5 | +15.4 |
| 37 | 790.5 | 803.0 | +12.5 |
| 38 | 794.8 | 804.1 | +9.3 |
| 39 | 799.3 | 811.8 | +12.5 |
| 40 | 812.9 | 817.9 | +5.0 |
| 41 | 825.5 | 842.3 | +16.8 |
| 42 | 845.9 | 863.2 | +17.3 |
| 43 | 885.3 | 905.2 | +19.9 |
| 44 | 904.2 | 923.7 | +19.5 |
| 45 | 913.6 | 927.1 | +13.5 |
| 46 | 919.3 | 938.2 | +18.9 |
| 47 | 921.6 | 948.9 | +27.3 |
| 48 | 933.4 | 951.5 | +18.0 |
| 49 | 943.8 | 954.3 | +10.5 |
| 50 | 961.8 | 974.1 | +12.3 |
| 51 | 966.6 | 994.5 | +27.9 |
| 52 | 968.8 | 1004.7 | +35.9 |
| 53 | 979.2 | 1014.3 | +35.1 |
| 54 | 1043.6 | 1048.0 | +4.4 |
| 55 | 1070.3 | 1080.4 | +10.1 |
| 56 | 1090.8 | 1100.5 | +9.6 |
| 57 | 1115.4 | 1126.2 | +10.8 |
| 58 | 1128.4 | 1138.2 | +9.8 |
| 59 | 1177.9 | 1168.3 | -9.6 |
| 60 | 1181.4 | 1172.8 | -8.5 |
| 61 | 1190.4 | 1196.0 | +5.6 |
| 62 | 1207.0 | 1206.1 | -0.9 |
| 63 | 1212.4 | 1217.6 | +5.2 |
| 64 | 1221.9 | 1233.2 | +11.4 |
| 65 | 1246.2 | 1242.2 | -4.0 |
| 66 | 1251.3 | 1254.8 | +3.4 |
| 67 | 1266.9 | 1274.7 | +7.8 |
| 68 | 1290.0 | 1302.1 | +12.1 |
| 69 | 1304.6 | 1315.8 | +11.3 |
| 70 | 1331.0 | 1343.9 | +12.9 |
| 71 | 1360.9 | 1372.8 | +11.9 |
| 72 | 1386.2 | 1396.6 | +10.4 |
| 73 | 1411.4 | 1400.6 | -10.8 |
| 74 | 1417.8 | 1418.7 | +0.8 |
| 75 | 1447.7 | 1457.7 | +10.0 |
| 76 | 1454.8 | 1463.8 | +9.0 |
| 77 | 1469.0 | 1477.4 | +8.4 |
| 78 | 1484.0 | 1498.5 | +14.6 |
| 79 | 1492.4 | 1510.9 | +18.5 |
| 80 | 1511.4 | 1538.3 | +26.8 |
| 81 | 1538.1 | 1566.9 | +28.8 |
| 82 | 1556.9 | 1585.1 | +28.2 |
| 83 | 1630.1 | 1659.2 | +29.0 |
| 84 | 1653.8 | 1683.8 | +30.0 |
| 85 | 1657.7 | 1695.9 | +38.2 |
| 86 | 1673.6 | 1714.0 | +40.4 |
| 87 | 1680.5 | 1717.8 | +37.3 |
| 88 | 1686.3 | 1737.5 | +51.3 |
| 89 | 3181.1 | 3224.1 | +43.0 |
| 90 | 3182.4 | 3225.5 | +43.1 |
| 91 | 3182.8 | 3226.5 | +43.7 |
| 92 | 3184.3 | 3227.8 | +43.5 |
| 93 | 3188.2 | 3231.1 | +42.9 |
| 94 | 3191.9 | 3235.0 | +43.1 |
| 95 | 3192.7 | 3235.5 | +42.8 |
| 96 | 3205.7 | 3248.6 | +42.9 |
| 97 | 3208.0 | 3250.6 | +42.6 |
| 98 | 3215.0 | 3259.0 | +43.9 |
| 99 | 3217.2 | 3260.0 | +42.8 |
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, 2026-10-08 20:40:19 → 2026-10-09 03:18:27, 23887 s, peak 11.15 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest