aza-fluoranthene-1+CN C16H8N2
P3_0f946732f8 · SMILES N#Cc1cc2c3c(cccc3c1)-c1cnccc1-2 · InChIKey CGFXZGRQBICROD-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 | 75.1 | 91.3 | +16.3 |
| 2 | 109.1 | 127.1 | +18.0 |
| 3 | 119.3 | 134.2 | +14.9 |
| 4 | 136.0 | 150.2 | +14.2 |
| 5 | 201.2 | 217.2 | +16.0 |
| 6 | 212.4 | 222.9 | +10.5 |
| 7 | 261.5 | 272.4 | +10.9 |
| 8 | 301.2 | 311.4 | +10.2 |
| 9 | 349.3 | 354.6 | +5.2 |
| 10 | 383.9 | 387.8 | +4.0 |
| 11 | 422.3 | 433.6 | +11.3 |
| 12 | 429.6 | 444.9 | +15.2 |
| 13 | 455.8 | 467.0 | +11.2 |
| 14 | 472.8 | 483.2 | +10.4 |
| 15 | 513.2 | 519.2 | +6.1 |
| 16 | 547.0 | 554.5 | +7.5 |
| 17 | 552.2 | 567.2 | +15.0 |
| 18 | 620.0 | 625.9 | +5.9 |
| 19 | 633.7 | 641.0 | +7.3 |
| 20 | 636.1 | 642.6 | +6.5 |
| 21 | 640.9 | 654.8 | +13.8 |
| 22 | 662.2 | 666.9 | +4.7 |
| 23 | 667.1 | 677.8 | +10.7 |
| 24 | 745.5 | 755.3 | +9.8 |
| 25 | 774.6 | 789.6 | +15.0 |
| 26 | 804.9 | 814.8 | +10.0 |
| 27 | 811.7 | 818.4 | +6.7 |
| 28 | 823.6 | 837.5 | +13.9 |
| 29 | 856.4 | 872.3 | +15.9 |
| 30 | 898.8 | 906.5 | +7.7 |
| 31 | 908.9 | 929.6 | +20.7 |
| 32 | 916.6 | 940.8 | +24.1 |
| 33 | 931.2 | 955.5 | +24.3 |
| 34 | 946.0 | 959.8 | +13.8 |
| 35 | 946.4 | 972.2 | +25.8 |
| 36 | 978.4 | 1008.2 | +29.8 |
| 37 | 982.5 | 1015.5 | +33.0 |
| 38 | 999.3 | 1015.9 | +16.6 |
| 39 | 1058.7 | 1067.0 | +8.3 |
| 40 | 1071.9 | 1080.7 | +8.8 |
| 41 | 1131.3 | 1139.7 | +8.4 |
| 42 | 1154.6 | 1157.3 | +2.7 |
| 43 | 1176.7 | 1183.0 | +6.4 |
| 44 | 1206.7 | 1194.4 | -12.3 |
| 45 | 1218.3 | 1228.9 | +10.6 |
| 46 | 1252.9 | 1237.2 | -15.7 |
| 47 | 1260.9 | 1266.0 | +5.1 |
| 48 | 1296.4 | 1268.7 | -27.7 |
| 49 | 1328.0 | 1337.1 | +9.2 |
| 50 | 1348.2 | 1352.8 | +4.6 |
| 51 | 1382.1 | 1395.0 | +12.9 |
| 52 | 1402.3 | 1413.9 | +11.6 |
| 53 | 1442.8 | 1446.6 | +3.8 |
| 54 | 1457.0 | 1470.1 | +13.1 |
| 55 | 1467.7 | 1478.8 | +11.1 |
| 56 | 1503.3 | 1520.7 | +17.4 |
| 57 | 1507.2 | 1525.9 | +18.8 |
| 58 | 1520.0 | 1552.5 | +32.5 |
| 59 | 1610.0 | 1643.9 | +34.0 |
| 60 | 1645.7 | 1675.0 | +29.3 |
| 61 | 1652.8 | 1700.5 | +47.7 |
| 62 | 1661.5 | 1702.5 | +41.0 |
| 63 | 1674.1 | 1718.3 | +44.3 |
| 64 | 2345.7 | 2386.5 | +40.8 |
| 65 | 3169.8 | 3213.5 | +43.8 |
| 66 | 3175.6 | 3219.1 | +43.5 |
| 67 | 3190.4 | 3232.4 | +42.0 |
| 68 | 3200.3 | 3242.8 | +42.4 |
| 69 | 3204.3 | 3247.4 | +43.1 |
| 70 | 3210.9 | 3253.2 | +42.3 |
| 71 | 3212.9 | 3255.8 | +42.9 |
| 72 | 3217.0 | 3259.0 | +42.0 |
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, 2026-10-10 06:47:19 → 2026-10-10 09:23:43, 9384 s, peak 6.55 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest