aza-fluoranthene-4 C15H9N
P3_ff62f88395 · SMILES c1ccc2c(c1)-c1cccc3cncc-2c13 · InChIKey AZEXTOPKZARAGZ-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 | 105.3 | 117.4 | +12.1 |
| 2 | 124.8 | 135.6 | +10.8 |
| 3 | 168.6 | 181.5 | +12.9 |
| 4 | 207.3 | 212.2 | +4.9 |
| 5 | 252.8 | 260.3 | +7.5 |
| 6 | 302.6 | 308.6 | +6.0 |
| 7 | 357.6 | 361.1 | +3.5 |
| 8 | 432.8 | 445.2 | +12.4 |
| 9 | 443.8 | 449.0 | +5.2 |
| 10 | 472.8 | 480.8 | +8.0 |
| 11 | 478.0 | 482.4 | +4.4 |
| 12 | 493.3 | 498.2 | +4.9 |
| 13 | 565.7 | 567.2 | +1.5 |
| 14 | 580.9 | 584.1 | +3.3 |
| 15 | 586.4 | 599.4 | +13.0 |
| 16 | 634.4 | 639.9 | +5.5 |
| 17 | 635.4 | 641.1 | +5.7 |
| 18 | 665.7 | 676.1 | +10.3 |
| 19 | 682.2 | 687.2 | +4.9 |
| 20 | 764.5 | 776.3 | +11.8 |
| 21 | 772.0 | 781.9 | +9.9 |
| 22 | 781.5 | 789.6 | +8.1 |
| 23 | 801.5 | 812.7 | +11.1 |
| 24 | 823.0 | 827.6 | +4.6 |
| 25 | 832.5 | 844.7 | +12.2 |
| 26 | 889.6 | 909.2 | +19.7 |
| 27 | 910.7 | 931.4 | +20.7 |
| 28 | 923.3 | 932.8 | +9.5 |
| 29 | 930.5 | 955.5 | +25.0 |
| 30 | 940.4 | 971.0 | +30.7 |
| 31 | 959.4 | 985.2 | +25.9 |
| 32 | 978.3 | 997.1 | +18.8 |
| 33 | 980.9 | 1007.5 | +26.5 |
| 34 | 989.5 | 1013.0 | +23.5 |
| 35 | 1051.5 | 1055.0 | +3.5 |
| 36 | 1053.3 | 1061.7 | +8.5 |
| 37 | 1109.8 | 1116.8 | +7.0 |
| 38 | 1122.5 | 1124.8 | +2.3 |
| 39 | 1142.6 | 1146.8 | +4.2 |
| 40 | 1184.0 | 1184.2 | +0.1 |
| 41 | 1193.5 | 1190.8 | -2.8 |
| 42 | 1206.7 | 1199.5 | -7.2 |
| 43 | 1250.1 | 1238.9 | -11.3 |
| 44 | 1275.2 | 1282.2 | +7.0 |
| 45 | 1311.5 | 1309.9 | -1.5 |
| 46 | 1329.4 | 1331.5 | +2.0 |
| 47 | 1359.1 | 1350.8 | -8.3 |
| 48 | 1384.0 | 1385.7 | +1.7 |
| 49 | 1414.9 | 1424.0 | +9.2 |
| 50 | 1444.1 | 1450.3 | +6.2 |
| 51 | 1454.4 | 1461.3 | +6.9 |
| 52 | 1487.2 | 1501.8 | +14.6 |
| 53 | 1498.2 | 1511.6 | +13.3 |
| 54 | 1510.3 | 1528.9 | +18.7 |
| 55 | 1531.7 | 1563.4 | +31.8 |
| 56 | 1629.6 | 1660.7 | +31.0 |
| 57 | 1645.2 | 1676.0 | +30.8 |
| 58 | 1662.2 | 1703.7 | +41.5 |
| 59 | 1663.7 | 1708.1 | +44.4 |
| 60 | 1669.8 | 1713.0 | +43.2 |
| 61 | 3153.9 | 3198.3 | +44.4 |
| 62 | 3181.1 | 3224.1 | +43.0 |
| 63 | 3182.3 | 3225.2 | +42.9 |
| 64 | 3183.7 | 3226.5 | +42.8 |
| 65 | 3189.1 | 3231.9 | +42.8 |
| 66 | 3193.8 | 3236.6 | +42.7 |
| 67 | 3198.3 | 3241.0 | +42.7 |
| 68 | 3206.9 | 3249.7 | +42.8 |
| 69 | 3210.7 | 3252.5 | +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, 2026-10-14 21:48:09 → 2026-10-14 23:41:43, 6813 s, peak 5.69 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest