aza-fluoranthene-1 C15H9N
P3_5592613777 · SMILES c1cc2c3c(cccc3c1)-c1cnccc1-2 · InChIKey VOIPHXMAVLGRBK-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 | 104.9 | 115.0 | +10.1 |
| 2 | 125.1 | 135.8 | +10.7 |
| 3 | 172.2 | 185.1 | +12.9 |
| 4 | 207.3 | 213.2 | +5.9 |
| 5 | 257.3 | 263.5 | +6.2 |
| 6 | 300.3 | 306.6 | +6.3 |
| 7 | 356.3 | 359.6 | +3.3 |
| 8 | 424.8 | 432.9 | +8.1 |
| 9 | 448.3 | 458.4 | +10.2 |
| 10 | 472.1 | 479.3 | +7.2 |
| 11 | 477.8 | 480.6 | +2.8 |
| 12 | 493.6 | 498.9 | +5.3 |
| 13 | 568.4 | 567.6 | -0.8 |
| 14 | 574.9 | 580.3 | +5.4 |
| 15 | 593.6 | 606.7 | +13.1 |
| 16 | 627.4 | 631.5 | +4.1 |
| 17 | 637.8 | 643.9 | +6.0 |
| 18 | 666.7 | 677.9 | +11.2 |
| 19 | 712.5 | 718.8 | +6.2 |
| 20 | 761.1 | 768.2 | +7.1 |
| 21 | 784.8 | 792.4 | +7.6 |
| 22 | 791.2 | 802.2 | +11.0 |
| 23 | 811.7 | 821.2 | +9.5 |
| 24 | 817.7 | 822.5 | +4.8 |
| 25 | 836.1 | 848.0 | +11.9 |
| 26 | 862.6 | 877.2 | +14.6 |
| 27 | 915.8 | 926.1 | +10.3 |
| 28 | 917.4 | 944.9 | +27.5 |
| 29 | 926.6 | 953.8 | +27.2 |
| 30 | 944.7 | 965.6 | +20.9 |
| 31 | 970.1 | 996.2 | +26.1 |
| 32 | 974.4 | 999.4 | +25.0 |
| 33 | 981.1 | 1001.5 | +20.5 |
| 34 | 988.0 | 1009.6 | +21.7 |
| 35 | 1045.4 | 1049.7 | +4.4 |
| 36 | 1070.7 | 1078.9 | +8.2 |
| 37 | 1071.7 | 1080.6 | +8.9 |
| 38 | 1137.2 | 1144.0 | +6.7 |
| 39 | 1146.3 | 1154.0 | +7.7 |
| 40 | 1186.1 | 1165.6 | -20.5 |
| 41 | 1215.5 | 1211.7 | -3.8 |
| 42 | 1220.8 | 1226.4 | +5.6 |
| 43 | 1248.0 | 1239.5 | -8.4 |
| 44 | 1262.0 | 1267.7 | +5.7 |
| 45 | 1294.7 | 1277.3 | -17.4 |
| 46 | 1331.7 | 1340.5 | +8.8 |
| 47 | 1346.3 | 1351.0 | +4.7 |
| 48 | 1397.7 | 1403.2 | +5.4 |
| 49 | 1413.2 | 1412.1 | -1.1 |
| 50 | 1454.6 | 1461.4 | +6.8 |
| 51 | 1464.6 | 1475.0 | +10.4 |
| 52 | 1469.2 | 1476.4 | +7.2 |
| 53 | 1502.9 | 1518.1 | +15.3 |
| 54 | 1510.3 | 1534.5 | +24.2 |
| 55 | 1538.2 | 1566.8 | +28.7 |
| 56 | 1610.1 | 1644.2 | +34.1 |
| 57 | 1649.9 | 1681.3 | +31.4 |
| 58 | 1652.5 | 1694.9 | +42.4 |
| 59 | 1657.9 | 1701.1 | +43.3 |
| 60 | 1676.1 | 1718.7 | +42.6 |
| 61 | 3165.7 | 3209.9 | +44.2 |
| 62 | 3171.8 | 3215.7 | +43.8 |
| 63 | 3182.5 | 3225.6 | +43.1 |
| 64 | 3183.8 | 3226.4 | +42.7 |
| 65 | 3192.7 | 3235.5 | +42.8 |
| 66 | 3194.1 | 3236.8 | +42.7 |
| 67 | 3200.5 | 3244.2 | +43.7 |
| 68 | 3206.2 | 3248.0 | +41.8 |
| 69 | 3208.4 | 3250.9 | +42.5 |
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, 2026-10-14 19:54:21 → 2026-10-14 21:48:09, 6828 s, peak 5.67 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest