aza-pyrene-3 C15H9N
P3_b36c153df2 · SMILES c1cc2ccc3cccc4ncc(c1)c2c34 · InChIKey YEELFSTYCPPLQY-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 | 99.5 | 108.8 | +9.3 |
| 2 | 158.6 | 176.4 | +17.7 |
| 3 | 216.5 | 217.7 | +1.2 |
| 4 | 253.3 | 261.4 | +8.1 |
| 5 | 270.5 | 281.0 | +10.5 |
| 6 | 359.5 | 364.2 | +4.7 |
| 7 | 416.3 | 419.5 | +3.2 |
| 8 | 417.3 | 431.1 | +13.8 |
| 9 | 465.5 | 468.9 | +3.4 |
| 10 | 500.4 | 507.2 | +6.7 |
| 11 | 503.3 | 512.1 | +8.8 |
| 12 | 513.0 | 518.5 | +5.5 |
| 13 | 527.6 | 538.6 | +11.0 |
| 14 | 548.0 | 553.9 | +5.9 |
| 15 | 557.6 | 560.1 | +2.4 |
| 16 | 589.5 | 601.9 | +12.4 |
| 17 | 596.5 | 605.6 | +9.1 |
| 18 | 707.2 | 711.7 | +4.6 |
| 19 | 707.5 | 718.3 | +10.8 |
| 20 | 734.2 | 746.6 | +12.4 |
| 21 | 756.1 | 761.5 | +5.4 |
| 22 | 778.9 | 790.2 | +11.3 |
| 23 | 792.8 | 805.1 | +12.4 |
| 24 | 815.2 | 820.6 | +5.4 |
| 25 | 842.1 | 852.7 | +10.6 |
| 26 | 848.1 | 861.1 | +13.0 |
| 27 | 856.4 | 871.3 | +14.9 |
| 28 | 913.2 | 940.5 | +27.3 |
| 29 | 920.2 | 945.2 | +25.0 |
| 30 | 961.2 | 981.3 | +20.1 |
| 31 | 972.2 | 999.3 | +27.2 |
| 32 | 982.3 | 1004.3 | +22.0 |
| 33 | 986.9 | 1012.3 | +25.5 |
| 34 | 994.0 | 1017.8 | +23.8 |
| 35 | 1020.8 | 1028.7 | +7.9 |
| 36 | 1091.8 | 1098.8 | +7.0 |
| 37 | 1112.7 | 1118.1 | +5.4 |
| 38 | 1131.4 | 1142.5 | +11.1 |
| 39 | 1175.5 | 1147.8 | -27.8 |
| 40 | 1200.8 | 1201.8 | +1.0 |
| 41 | 1210.0 | 1213.1 | +3.1 |
| 42 | 1237.1 | 1238.5 | +1.5 |
| 43 | 1264.5 | 1272.3 | +7.8 |
| 44 | 1273.3 | 1277.3 | +4.0 |
| 45 | 1291.7 | 1294.4 | +2.7 |
| 46 | 1345.3 | 1312.6 | -32.7 |
| 47 | 1358.6 | 1366.8 | +8.2 |
| 48 | 1418.8 | 1400.8 | -18.0 |
| 49 | 1436.1 | 1437.3 | +1.2 |
| 50 | 1451.1 | 1475.8 | +24.7 |
| 51 | 1466.8 | 1477.8 | +11.0 |
| 52 | 1473.0 | 1492.7 | +19.8 |
| 53 | 1486.4 | 1512.9 | +26.5 |
| 54 | 1527.9 | 1560.2 | +32.2 |
| 55 | 1547.8 | 1572.0 | +24.1 |
| 56 | 1610.5 | 1634.5 | +24.0 |
| 57 | 1637.5 | 1672.4 | +34.9 |
| 58 | 1642.0 | 1683.2 | +41.2 |
| 59 | 1658.2 | 1693.4 | +35.2 |
| 60 | 1681.1 | 1729.4 | +48.2 |
| 61 | 3137.6 | 3182.8 | +45.3 |
| 62 | 3177.8 | 3221.9 | +44.1 |
| 63 | 3182.1 | 3225.2 | +43.1 |
| 64 | 3183.2 | 3226.0 | +42.9 |
| 65 | 3188.7 | 3232.1 | +43.5 |
| 66 | 3195.7 | 3239.3 | +43.6 |
| 67 | 3199.7 | 3242.1 | +42.5 |
| 68 | 3206.4 | 3249.1 | +42.7 |
| 69 | 3219.7 | 3262.8 | +43.1 |
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 18:02:20 → 2026-10-14 19:54:21, 6720 s, peak 5.72 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest