aza-pyrene-2 C15H9N
P3_0bb6c41350 · SMILES c1cc2ccc3ccnc4ccc(c1)c2c34 · InChIKey QHADMMAFBAZFTE-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 | 102.3 | 112.4 | +10.1 |
| 2 | 155.7 | 175.7 | +20.1 |
| 3 | 212.5 | 216.6 | +4.1 |
| 4 | 252.8 | 262.5 | +9.8 |
| 5 | 270.2 | 282.5 | +12.2 |
| 6 | 364.3 | 370.6 | +6.3 |
| 7 | 407.3 | 416.7 | +9.4 |
| 8 | 413.9 | 423.0 | +9.1 |
| 9 | 460.0 | 463.8 | +3.8 |
| 10 | 502.6 | 508.0 | +5.5 |
| 11 | 503.5 | 514.5 | +11.0 |
| 12 | 517.4 | 528.7 | +11.3 |
| 13 | 524.3 | 529.8 | +5.5 |
| 14 | 551.9 | 556.3 | +4.4 |
| 15 | 553.8 | 558.8 | +5.0 |
| 16 | 597.5 | 608.1 | +10.6 |
| 17 | 601.7 | 612.4 | +10.6 |
| 18 | 701.6 | 715.1 | +13.5 |
| 19 | 714.0 | 717.9 | +3.9 |
| 20 | 739.6 | 752.4 | +12.8 |
| 21 | 750.0 | 755.3 | +5.4 |
| 22 | 774.9 | 787.0 | +12.2 |
| 23 | 820.1 | 831.1 | +11.0 |
| 24 | 825.2 | 836.2 | +11.0 |
| 25 | 843.5 | 853.5 | +10.0 |
| 26 | 845.0 | 859.0 | +14.0 |
| 27 | 853.4 | 870.0 | +16.6 |
| 28 | 880.1 | 899.5 | +19.4 |
| 29 | 916.8 | 944.9 | +28.0 |
| 30 | 972.5 | 995.4 | +22.8 |
| 31 | 977.4 | 1004.1 | +26.7 |
| 32 | 984.4 | 1007.0 | +22.6 |
| 33 | 988.9 | 1017.6 | +28.7 |
| 34 | 993.8 | 1023.3 | +29.5 |
| 35 | 1012.8 | 1025.3 | +12.5 |
| 36 | 1099.2 | 1107.2 | +8.0 |
| 37 | 1123.1 | 1123.9 | +0.9 |
| 38 | 1141.3 | 1140.7 | -0.6 |
| 39 | 1166.8 | 1155.7 | -11.1 |
| 40 | 1179.1 | 1170.5 | -8.5 |
| 41 | 1212.9 | 1214.5 | +1.6 |
| 42 | 1247.8 | 1241.9 | -5.9 |
| 43 | 1276.0 | 1281.1 | +5.0 |
| 44 | 1277.2 | 1284.4 | +7.2 |
| 45 | 1287.6 | 1298.7 | +11.1 |
| 46 | 1328.6 | 1302.8 | -25.8 |
| 47 | 1361.5 | 1369.9 | +8.4 |
| 48 | 1404.9 | 1390.9 | -14.0 |
| 49 | 1426.5 | 1437.1 | +10.6 |
| 50 | 1449.7 | 1460.3 | +10.7 |
| 51 | 1460.5 | 1477.6 | +17.1 |
| 52 | 1479.6 | 1495.6 | +16.0 |
| 53 | 1497.9 | 1525.9 | +28.0 |
| 54 | 1528.5 | 1562.8 | +34.3 |
| 55 | 1546.9 | 1572.2 | +25.2 |
| 56 | 1591.0 | 1618.5 | +27.5 |
| 57 | 1632.7 | 1672.1 | +39.4 |
| 58 | 1643.5 | 1682.4 | +38.9 |
| 59 | 1657.8 | 1685.6 | +27.8 |
| 60 | 1682.7 | 1730.9 | +48.2 |
| 61 | 3167.6 | 3211.5 | +43.9 |
| 62 | 3178.7 | 3222.4 | +43.7 |
| 63 | 3180.9 | 3224.2 | +43.3 |
| 64 | 3184.0 | 3227.6 | +43.7 |
| 65 | 3188.4 | 3231.6 | +43.1 |
| 66 | 3196.8 | 3241.0 | +44.2 |
| 67 | 3201.8 | 3244.6 | +42.8 |
| 68 | 3205.7 | 3248.6 | +42.9 |
| 69 | 3217.5 | 3260.8 | +43.3 |
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, 2026-10-15 09:33:11 → 2026-10-15 11:28:36, 6925 s, peak 5.68 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest