aza-pyrene-3+CHO C16H9NO
P3_0a4f4be63f · SMILES O=Cc1cc2ccc3cccc4ncc(c1)c2c34 · InChIKey VNQXSUMBARRZJL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 60.7 | 73.1 | +12.4 |
| 2 | 120.7 | 142.7 | +22.0 |
| 3 | 157.1 | 165.5 | +8.4 |
| 4 | 161.1 | 174.2 | +13.1 |
| 5 | 202.0 | 213.1 | +11.1 |
| 6 | 224.1 | 229.4 | +5.4 |
| 7 | 266.9 | 276.7 | +9.8 |
| 8 | 317.1 | 321.1 | +3.9 |
| 9 | 335.7 | 344.0 | +8.3 |
| 10 | 385.5 | 392.5 | +7.0 |
| 11 | 418.2 | 433.2 | +15.0 |
| 12 | 469.1 | 473.7 | +4.6 |
| 13 | 489.2 | 494.1 | +4.9 |
| 14 | 505.1 | 510.6 | +5.4 |
| 15 | 523.8 | 535.4 | +11.6 |
| 16 | 530.5 | 539.7 | +9.2 |
| 17 | 535.7 | 543.8 | +8.1 |
| 18 | 547.6 | 553.0 | +5.4 |
| 19 | 565.9 | 568.2 | +2.3 |
| 20 | 604.6 | 613.6 | +9.0 |
| 21 | 607.3 | 618.7 | +11.4 |
| 22 | 706.0 | 711.9 | +5.9 |
| 23 | 706.9 | 719.7 | +12.8 |
| 24 | 733.1 | 745.0 | +11.9 |
| 25 | 765.3 | 771.0 | +5.6 |
| 26 | 787.2 | 798.5 | +11.2 |
| 27 | 806.5 | 811.9 | +5.4 |
| 28 | 830.5 | 840.6 | +10.1 |
| 29 | 835.7 | 846.7 | +11.0 |
| 30 | 856.2 | 870.4 | +14.2 |
| 31 | 903.0 | 924.0 | +21.0 |
| 32 | 919.3 | 947.0 | +27.7 |
| 33 | 925.4 | 951.2 | +25.7 |
| 34 | 969.4 | 998.0 | +28.5 |
| 35 | 977.6 | 998.5 | +20.9 |
| 36 | 987.5 | 1008.1 | +20.6 |
| 37 | 990.0 | 1018.1 | +28.1 |
| 38 | 1008.8 | 1018.6 | +9.9 |
| 39 | 1017.7 | 1026.5 | +8.8 |
| 40 | 1031.6 | 1049.0 | +17.4 |
| 41 | 1099.3 | 1108.6 | +9.3 |
| 42 | 1141.7 | 1151.1 | +9.4 |
| 43 | 1164.1 | 1160.5 | -3.5 |
| 44 | 1183.9 | 1181.6 | -2.2 |
| 45 | 1204.4 | 1210.0 | +5.6 |
| 46 | 1230.3 | 1230.5 | +0.2 |
| 47 | 1266.5 | 1272.5 | +6.0 |
| 48 | 1273.5 | 1283.6 | +10.1 |
| 49 | 1317.2 | 1311.0 | -6.2 |
| 50 | 1349.3 | 1335.6 | -13.7 |
| 51 | 1355.3 | 1364.4 | +9.1 |
| 52 | 1405.6 | 1406.4 | +0.9 |
| 53 | 1421.5 | 1416.1 | -5.4 |
| 54 | 1446.6 | 1447.9 | +1.3 |
| 55 | 1455.1 | 1470.9 | +15.9 |
| 56 | 1460.6 | 1482.7 | +22.1 |
| 57 | 1474.2 | 1491.8 | +17.6 |
| 58 | 1476.9 | 1505.0 | +28.1 |
| 59 | 1511.9 | 1545.8 | +34.0 |
| 60 | 1544.9 | 1571.1 | +26.3 |
| 61 | 1618.4 | 1645.9 | +27.5 |
| 62 | 1629.9 | 1664.6 | +34.7 |
| 63 | 1643.1 | 1682.6 | +39.5 |
| 64 | 1660.5 | 1696.3 | +35.8 |
| 65 | 1677.3 | 1726.7 | +49.4 |
| 66 | 1799.9 | 1833.4 | +33.5 |
| 67 | 2911.7 | 2962.5 | +50.8 |
| 68 | 3146.0 | 3190.6 | +44.6 |
| 69 | 3173.6 | 3217.6 | +44.1 |
| 70 | 3182.1 | 3225.4 | +43.4 |
| 71 | 3186.6 | 3229.0 | +42.4 |
| 72 | 3199.0 | 3242.1 | +43.1 |
| 73 | 3204.1 | 3246.5 | +42.4 |
| 74 | 3210.4 | 3253.0 | +42.6 |
| 75 | 3222.3 | 3264.0 | +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, 2026-10-09 19:46:56 → 2026-10-09 22:21:22, 9266 s, peak 6.82 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest