aza-fluoranthene-5 C15H9N
P3_1e34c6eeef · SMILES c1ccc2c(c1)-c1cccc3nccc-2c13 · InChIKey LBRODQCXTUTGSV-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | 103.5 | 116.6 | +13.0 |
| 2 | 124.3 | 135.6 | +11.2 |
| 3 | 174.3 | 185.8 | +11.5 |
| 4 | 206.3 | 210.2 | +3.9 |
| 5 | 257.1 | 263.4 | +6.3 |
| 6 | 300.0 | 306.6 | +6.5 |
| 7 | 365.0 | 368.4 | +3.4 |
| 8 | 442.5 | 447.7 | +5.2 |
| 9 | 450.8 | 462.7 | +11.9 |
| 10 | 473.2 | 482.5 | +9.3 |
| 11 | 479.8 | 483.7 | +3.9 |
| 12 | 512.8 | 517.7 | +4.9 |
| 13 | 575.2 | 580.5 | +5.2 |
| 14 | 580.3 | 584.0 | +3.8 |
| 15 | 581.6 | 593.3 | +11.7 |
| 16 | 622.0 | 624.6 | +2.7 |
| 17 | 654.4 | 663.1 | +8.6 |
| 18 | 672.9 | 684.7 | +11.9 |
| 19 | 689.1 | 694.5 | +5.4 |
| 20 | 763.1 | 773.9 | +10.8 |
| 21 | 774.4 | 784.9 | +10.5 |
| 22 | 779.7 | 786.2 | +6.5 |
| 23 | 802.8 | 813.5 | +10.7 |
| 24 | 836.4 | 841.1 | +4.7 |
| 25 | 843.5 | 858.9 | +15.4 |
| 26 | 869.4 | 885.2 | +15.8 |
| 27 | 893.3 | 913.1 | +19.8 |
| 28 | 913.2 | 922.9 | +9.7 |
| 29 | 925.1 | 949.1 | +23.9 |
| 30 | 941.5 | 972.2 | +30.7 |
| 31 | 978.0 | 994.4 | +16.4 |
| 32 | 981.6 | 1003.3 | +21.7 |
| 33 | 982.9 | 1011.3 | +28.4 |
| 34 | 986.8 | 1014.6 | +27.8 |
| 35 | 1041.4 | 1041.5 | +0.1 |
| 36 | 1053.3 | 1060.9 | +7.6 |
| 37 | 1066.0 | 1073.8 | +7.8 |
| 38 | 1112.3 | 1115.4 | +3.2 |
| 39 | 1130.3 | 1140.2 | +9.9 |
| 40 | 1176.1 | 1176.0 | -0.0 |
| 41 | 1191.1 | 1183.9 | -7.1 |
| 42 | 1198.5 | 1187.7 | -10.8 |
| 43 | 1246.2 | 1234.2 | -12.0 |
| 44 | 1281.4 | 1290.3 | +8.9 |
| 45 | 1295.1 | 1292.1 | -3.0 |
| 46 | 1325.3 | 1325.3 | +0.0 |
| 47 | 1354.2 | 1349.1 | -5.2 |
| 48 | 1368.2 | 1365.4 | -2.8 |
| 49 | 1423.0 | 1429.1 | +6.1 |
| 50 | 1443.3 | 1451.4 | +8.2 |
| 51 | 1459.3 | 1466.8 | +7.6 |
| 52 | 1486.4 | 1501.4 | +15.0 |
| 53 | 1497.1 | 1512.8 | +15.6 |
| 54 | 1521.1 | 1541.5 | +20.4 |
| 55 | 1535.1 | 1567.2 | +32.1 |
| 56 | 1632.8 | 1663.2 | +30.4 |
| 57 | 1645.3 | 1677.2 | +31.9 |
| 58 | 1661.2 | 1703.8 | +42.6 |
| 59 | 1664.7 | 1707.6 | +42.9 |
| 60 | 1667.4 | 1709.7 | +42.3 |
| 61 | 3162.2 | 3206.5 | +44.3 |
| 62 | 3182.7 | 3225.7 | +43.0 |
| 63 | 3186.0 | 3228.9 | +42.9 |
| 64 | 3188.6 | 3231.5 | +42.9 |
| 65 | 3198.4 | 3241.4 | +43.1 |
| 66 | 3200.2 | 3242.9 | +42.7 |
| 67 | 3202.3 | 3245.3 | +43.0 |
| 68 | 3211.2 | 3253.1 | +41.9 |
| 69 | 3217.4 | 3260.1 | +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, 2026-10-10 18:09:37 → 2026-10-10 20:03:46, 6848 s, peak 5.63 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest