aza-fluoranthene-5+CN C16H8N2
P3_0e18b0e4b1 · SMILES N#Cc1cccc2c1-c1ccnc3cccc-2c13 · InChIKey RUTDAJIXXSMQBZ-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 | 67.0 | 80.8 | +13.8 |
| 2 | 99.7 | 114.4 | +14.7 |
| 3 | 104.7 | 119.0 | +14.3 |
| 4 | 170.0 | 184.0 | +14.0 |
| 5 | 176.8 | 191.0 | +14.2 |
| 6 | 225.6 | 237.0 | +11.3 |
| 7 | 257.7 | 265.3 | +7.6 |
| 8 | 298.5 | 306.9 | +8.4 |
| 9 | 356.6 | 356.4 | -0.2 |
| 10 | 407.3 | 413.6 | +6.3 |
| 11 | 419.6 | 434.5 | +14.9 |
| 12 | 448.3 | 460.9 | +12.6 |
| 13 | 472.0 | 482.1 | +10.1 |
| 14 | 494.6 | 500.3 | +5.7 |
| 15 | 519.0 | 524.7 | +5.8 |
| 16 | 558.5 | 569.5 | +11.0 |
| 17 | 565.0 | 573.0 | +8.0 |
| 18 | 598.5 | 603.9 | +5.4 |
| 19 | 607.1 | 613.9 | +6.8 |
| 20 | 621.1 | 633.0 | +11.9 |
| 21 | 645.0 | 653.3 | +8.3 |
| 22 | 651.2 | 660.8 | +9.6 |
| 23 | 686.2 | 697.7 | +11.5 |
| 24 | 762.5 | 772.4 | +9.9 |
| 25 | 775.4 | 783.9 | +8.6 |
| 26 | 795.6 | 807.7 | +12.1 |
| 27 | 819.0 | 832.8 | +13.9 |
| 28 | 825.2 | 835.1 | +9.9 |
| 29 | 835.5 | 842.0 | +6.5 |
| 30 | 847.9 | 863.4 | +15.5 |
| 31 | 887.4 | 900.9 | +13.4 |
| 32 | 922.3 | 948.3 | +25.9 |
| 33 | 930.4 | 955.5 | +25.1 |
| 34 | 962.1 | 970.2 | +8.1 |
| 35 | 978.2 | 1011.6 | +33.4 |
| 36 | 986.0 | 1012.3 | +26.3 |
| 37 | 990.9 | 1012.8 | +22.0 |
| 38 | 1001.2 | 1015.5 | +14.3 |
| 39 | 1054.8 | 1053.1 | -1.7 |
| 40 | 1068.5 | 1075.3 | +6.7 |
| 41 | 1089.9 | 1095.8 | +5.9 |
| 42 | 1151.2 | 1153.0 | +1.7 |
| 43 | 1176.6 | 1178.0 | +1.4 |
| 44 | 1200.6 | 1188.7 | -11.9 |
| 45 | 1215.3 | 1225.7 | +10.3 |
| 46 | 1250.2 | 1241.9 | -8.3 |
| 47 | 1274.1 | 1269.9 | -4.2 |
| 48 | 1284.2 | 1295.1 | +10.9 |
| 49 | 1303.3 | 1303.1 | -0.2 |
| 50 | 1355.1 | 1350.0 | -5.0 |
| 51 | 1370.3 | 1368.3 | -2.0 |
| 52 | 1422.1 | 1428.6 | +6.5 |
| 53 | 1435.1 | 1443.3 | +8.2 |
| 54 | 1450.7 | 1462.3 | +11.7 |
| 55 | 1473.4 | 1485.6 | +12.2 |
| 56 | 1496.2 | 1514.5 | +18.4 |
| 57 | 1520.9 | 1541.7 | +20.8 |
| 58 | 1533.0 | 1565.0 | +32.1 |
| 59 | 1628.8 | 1668.7 | +40.0 |
| 60 | 1640.1 | 1674.1 | +34.0 |
| 61 | 1650.5 | 1689.2 | +38.7 |
| 62 | 1658.4 | 1698.8 | +40.4 |
| 63 | 1665.4 | 1709.9 | +44.5 |
| 64 | 2343.0 | 2385.7 | +42.7 |
| 65 | 3171.0 | 3214.2 | +43.1 |
| 66 | 3188.1 | 3230.4 | +42.4 |
| 67 | 3194.6 | 3236.6 | +42.1 |
| 68 | 3203.0 | 3245.4 | +42.4 |
| 69 | 3209.3 | 3251.8 | +42.5 |
| 70 | 3220.7 | 3263.4 | +42.7 |
| 71 | 3224.6 | 3265.2 | +40.5 |
| 72 | 3228.4 | 3268.9 | +40.5 |
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, 2026-10-15 17:34:40 → 2026-10-15 20:16:48, 9727 s, peak 6.66 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest