aza-fluoranthene-3+CN C16H8N2
P3_17a0b38ffb · SMILES N#Cc1cc2c3c(nccc3c1)-c1ccccc1-2 · InChIKey UZHSBAHIYQVCIL-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 | 73.1 | 87.9 | +14.8 |
| 2 | 110.0 | 126.4 | +16.4 |
| 3 | 116.1 | 132.8 | +16.7 |
| 4 | 139.4 | 150.8 | +11.4 |
| 5 | 198.5 | 215.4 | +16.9 |
| 6 | 212.2 | 221.2 | +9.0 |
| 7 | 267.1 | 277.6 | +10.5 |
| 8 | 300.1 | 307.2 | +7.1 |
| 9 | 349.8 | 355.4 | +5.6 |
| 10 | 378.6 | 381.6 | +3.0 |
| 11 | 428.3 | 439.5 | +11.2 |
| 12 | 436.9 | 450.6 | +13.7 |
| 13 | 450.2 | 460.9 | +10.7 |
| 14 | 471.0 | 481.7 | +10.7 |
| 15 | 520.0 | 524.8 | +4.9 |
| 16 | 551.0 | 560.4 | +9.3 |
| 17 | 554.7 | 564.9 | +10.2 |
| 18 | 625.1 | 635.3 | +10.2 |
| 19 | 632.0 | 641.5 | +9.6 |
| 20 | 640.0 | 646.8 | +6.7 |
| 21 | 644.1 | 652.2 | +8.2 |
| 22 | 655.1 | 660.5 | +5.5 |
| 23 | 681.5 | 694.6 | +13.1 |
| 24 | 720.0 | 725.5 | +5.5 |
| 25 | 768.4 | 781.1 | +12.7 |
| 26 | 787.0 | 797.8 | +10.8 |
| 27 | 818.6 | 824.2 | +5.6 |
| 28 | 826.4 | 844.6 | +18.2 |
| 29 | 837.5 | 853.3 | +15.8 |
| 30 | 895.4 | 904.7 | +9.3 |
| 31 | 897.4 | 914.0 | +16.6 |
| 32 | 908.5 | 928.0 | +19.6 |
| 33 | 914.0 | 936.6 | +22.6 |
| 34 | 952.8 | 970.9 | +18.2 |
| 35 | 960.8 | 981.3 | +20.4 |
| 36 | 978.3 | 1008.0 | +29.6 |
| 37 | 990.6 | 1008.8 | +18.2 |
| 38 | 1000.6 | 1022.5 | +21.9 |
| 39 | 1049.1 | 1054.5 | +5.3 |
| 40 | 1078.5 | 1090.7 | +12.2 |
| 41 | 1108.5 | 1116.5 | +8.0 |
| 42 | 1143.6 | 1148.9 | +5.3 |
| 43 | 1164.9 | 1173.8 | +8.9 |
| 44 | 1183.6 | 1180.4 | -3.1 |
| 45 | 1196.9 | 1188.9 | -8.0 |
| 46 | 1224.9 | 1206.5 | -18.5 |
| 47 | 1264.6 | 1269.2 | +4.6 |
| 48 | 1317.2 | 1312.6 | -4.6 |
| 49 | 1323.0 | 1323.2 | +0.2 |
| 50 | 1337.6 | 1338.8 | +1.2 |
| 51 | 1387.9 | 1394.8 | +6.9 |
| 52 | 1402.7 | 1417.3 | +14.6 |
| 53 | 1420.2 | 1430.4 | +10.2 |
| 54 | 1460.5 | 1470.2 | +9.7 |
| 55 | 1471.8 | 1490.5 | +18.7 |
| 56 | 1503.7 | 1521.2 | +17.5 |
| 57 | 1508.6 | 1528.4 | +19.8 |
| 58 | 1520.4 | 1546.2 | +25.8 |
| 59 | 1632.7 | 1667.1 | +34.4 |
| 60 | 1638.7 | 1670.4 | +31.7 |
| 61 | 1656.6 | 1695.5 | +38.9 |
| 62 | 1664.7 | 1709.1 | +44.4 |
| 63 | 1675.9 | 1719.3 | +43.4 |
| 64 | 2348.5 | 2389.7 | +41.3 |
| 65 | 3188.3 | 3230.8 | +42.5 |
| 66 | 3190.0 | 3232.7 | +42.7 |
| 67 | 3196.6 | 3238.9 | +42.3 |
| 68 | 3208.7 | 3251.2 | +42.5 |
| 69 | 3210.7 | 3253.8 | +43.1 |
| 70 | 3214.8 | 3256.6 | +41.7 |
| 71 | 3216.5 | 3258.6 | +42.1 |
| 72 | 3219.3 | 3261.0 | +41.8 |
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, 2026-10-15 20:16:48 → 2026-10-15 22:49:37, 9168 s, peak 6.46 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest