aza-pyrene-1 C15H9N
P3_97c2db1a08 · SMILES c1cc2ccc3cncc4ccc(c1)c2c34 · InChIKey VXNBYQYOFXSMOE-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 | 101.7 | 112.8 | +11.1 |
| 2 | 157.4 | 179.5 | +22.1 |
| 3 | 216.5 | 219.4 | +2.9 |
| 4 | 251.5 | 264.5 | +13.0 |
| 5 | 266.7 | 278.3 | +11.6 |
| 6 | 355.7 | 362.4 | +6.7 |
| 7 | 393.2 | 407.6 | +14.4 |
| 8 | 406.7 | 413.3 | +6.6 |
| 9 | 467.1 | 471.4 | +4.3 |
| 10 | 503.5 | 507.6 | +4.1 |
| 11 | 508.1 | 512.9 | +4.8 |
| 12 | 511.9 | 523.4 | +11.5 |
| 13 | 519.0 | 531.6 | +12.6 |
| 14 | 535.6 | 542.0 | +6.3 |
| 15 | 573.2 | 576.0 | +2.8 |
| 16 | 604.6 | 612.9 | +8.2 |
| 17 | 612.1 | 627.5 | +15.4 |
| 18 | 692.0 | 699.9 | +7.9 |
| 19 | 695.1 | 704.9 | +9.8 |
| 20 | 736.0 | 748.2 | +12.2 |
| 21 | 759.6 | 764.9 | +5.3 |
| 22 | 774.6 | 786.1 | +11.6 |
| 23 | 817.0 | 823.7 | +6.7 |
| 24 | 825.7 | 837.6 | +12.0 |
| 25 | 829.3 | 842.4 | +13.1 |
| 26 | 837.3 | 846.9 | +9.7 |
| 27 | 857.6 | 872.7 | +15.1 |
| 28 | 910.4 | 938.9 | +28.5 |
| 29 | 914.8 | 944.1 | +29.3 |
| 30 | 951.1 | 987.5 | +36.4 |
| 31 | 972.7 | 1004.8 | +32.0 |
| 32 | 978.5 | 1007.8 | +29.3 |
| 33 | 986.8 | 1012.7 | +25.9 |
| 34 | 1000.4 | 1018.3 | +17.9 |
| 35 | 1029.0 | 1037.7 | +8.7 |
| 36 | 1109.7 | 1117.2 | +7.5 |
| 37 | 1141.8 | 1130.8 | -11.0 |
| 38 | 1175.5 | 1152.6 | -22.9 |
| 39 | 1179.8 | 1175.8 | -4.1 |
| 40 | 1185.0 | 1199.4 | +14.3 |
| 41 | 1213.5 | 1214.5 | +1.0 |
| 42 | 1246.8 | 1242.0 | -4.8 |
| 43 | 1276.4 | 1283.7 | +7.3 |
| 44 | 1289.3 | 1286.6 | -2.7 |
| 45 | 1293.1 | 1304.3 | +11.2 |
| 46 | 1336.5 | 1315.9 | -20.6 |
| 47 | 1369.3 | 1383.1 | +13.8 |
| 48 | 1406.7 | 1386.3 | -20.4 |
| 49 | 1432.2 | 1438.0 | +5.8 |
| 50 | 1450.1 | 1473.3 | +23.2 |
| 51 | 1468.3 | 1480.5 | +12.3 |
| 52 | 1478.9 | 1488.8 | +9.9 |
| 53 | 1498.4 | 1526.5 | +28.2 |
| 54 | 1502.9 | 1539.2 | +36.3 |
| 55 | 1544.8 | 1572.5 | +27.7 |
| 56 | 1597.7 | 1625.2 | +27.4 |
| 57 | 1635.0 | 1675.8 | +40.7 |
| 58 | 1643.1 | 1679.7 | +36.6 |
| 59 | 1654.8 | 1685.7 | +30.8 |
| 60 | 1688.3 | 1735.5 | +47.1 |
| 61 | 3158.1 | 3203.0 | +45.0 |
| 62 | 3162.8 | 3207.5 | +44.7 |
| 63 | 3178.9 | 3222.9 | +44.0 |
| 64 | 3179.8 | 3223.5 | +43.7 |
| 65 | 3181.4 | 3224.3 | +42.8 |
| 66 | 3189.4 | 3232.7 | +43.3 |
| 67 | 3197.6 | 3240.9 | +43.2 |
| 68 | 3199.0 | 3242.2 | +43.2 |
| 69 | 3207.3 | 3249.7 | +42.4 |
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, 2026-10-13 12:36:11 → 2026-10-13 14:31:40, 6928 s, peak 5.69 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest