aza-fluoranthene-4+CF3 C16H8F3N
P3_5a87805198 · SMILES FC(F)(F)c1ncc2c3c(cccc13)-c1ccccc1-2 · InChIKey MOKSGBHGJWWIFP-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 40.8 | 64.6 | +23.8 |
| 2 | 53.0 | 71.3 | +18.3 |
| 3 | 116.6 | 131.0 | +14.4 |
| 4 | 131.6 | 137.3 | +5.8 |
| 5 | 134.5 | 150.8 | +16.2 |
| 6 | 165.3 | 183.5 | +18.3 |
| 7 | 198.0 | 203.1 | +5.1 |
| 8 | 240.6 | 250.8 | +10.2 |
| 9 | 277.0 | 280.9 | +3.8 |
| 10 | 300.4 | 306.7 | +6.4 |
| 11 | 317.6 | 323.3 | +5.7 |
| 12 | 396.0 | 406.1 | +10.1 |
| 13 | 420.4 | 423.5 | +3.1 |
| 14 | 440.6 | 450.3 | +9.7 |
| 15 | 471.4 | 483.4 | +12.1 |
| 16 | 478.8 | 486.8 | +8.0 |
| 17 | 496.8 | 502.3 | +5.5 |
| 18 | 516.1 | 521.1 | +5.0 |
| 19 | 558.1 | 566.1 | +8.0 |
| 20 | 568.5 | 574.3 | +5.8 |
| 21 | 583.5 | 588.0 | +4.6 |
| 22 | 594.1 | 606.0 | +11.9 |
| 23 | 615.7 | 622.0 | +6.3 |
| 24 | 645.2 | 655.6 | +10.4 |
| 25 | 651.1 | 656.9 | +5.8 |
| 26 | 694.4 | 698.3 | +3.9 |
| 27 | 727.8 | 743.8 | +16.0 |
| 28 | 739.5 | 747.2 | +7.6 |
| 29 | 764.8 | 779.4 | +14.7 |
| 30 | 779.8 | 793.0 | +13.1 |
| 31 | 801.5 | 817.1 | +15.7 |
| 32 | 813.0 | 819.2 | +6.2 |
| 33 | 837.2 | 845.1 | +7.9 |
| 34 | 840.0 | 854.8 | +14.8 |
| 35 | 891.1 | 914.5 | +23.3 |
| 36 | 927.5 | 951.4 | +24.0 |
| 37 | 936.9 | 960.9 | +24.0 |
| 38 | 942.8 | 968.9 | +26.1 |
| 39 | 951.3 | 976.5 | +25.2 |
| 40 | 980.8 | 1015.8 | +35.0 |
| 41 | 984.0 | 1017.0 | +33.0 |
| 42 | 1016.7 | 1025.9 | +9.2 |
| 43 | 1055.3 | 1060.4 | +5.1 |
| 44 | 1059.0 | 1063.7 | +4.8 |
| 45 | 1112.1 | 1119.2 | +7.1 |
| 46 | 1141.7 | 1141.4 | -0.2 |
| 47 | 1147.4 | 1156.5 | +9.1 |
| 48 | 1167.5 | 1187.5 | +20.0 |
| 49 | 1185.8 | 1192.0 | +6.3 |
| 50 | 1195.1 | 1193.7 | -1.4 |
| 51 | 1205.3 | 1205.5 | +0.1 |
| 52 | 1241.0 | 1250.3 | +9.3 |
| 53 | 1266.9 | 1275.9 | +9.0 |
| 54 | 1294.0 | 1298.1 | +4.1 |
| 55 | 1321.1 | 1331.5 | +10.4 |
| 56 | 1333.3 | 1341.9 | +8.6 |
| 57 | 1360.8 | 1359.8 | -1.1 |
| 58 | 1397.3 | 1394.3 | -3.1 |
| 59 | 1413.0 | 1422.0 | +9.0 |
| 60 | 1432.7 | 1460.9 | +28.2 |
| 61 | 1460.3 | 1471.6 | +11.3 |
| 62 | 1484.7 | 1501.7 | +17.0 |
| 63 | 1498.2 | 1511.3 | +13.1 |
| 64 | 1515.0 | 1538.7 | +23.7 |
| 65 | 1531.6 | 1565.0 | +33.4 |
| 66 | 1630.6 | 1661.9 | +31.4 |
| 67 | 1643.2 | 1674.5 | +31.3 |
| 68 | 1662.8 | 1703.8 | +41.0 |
| 69 | 1665.6 | 1706.5 | +40.9 |
| 70 | 1667.6 | 1710.8 | +43.2 |
| 71 | 3184.6 | 3227.3 | +42.7 |
| 72 | 3189.6 | 3233.0 | +43.3 |
| 73 | 3190.9 | 3233.3 | +42.4 |
| 74 | 3192.1 | 3235.1 | +43.1 |
| 75 | 3200.9 | 3243.4 | +42.5 |
| 76 | 3204.3 | 3247.7 | +43.4 |
| 77 | 3212.2 | 3255.2 | +42.9 |
| 78 | 3236.4 | 3277.9 | +41.5 |
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, 2026-10-12 19:02:23 → 2026-10-12 22:26:38, 12253 s, peak 7.89 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest