aza-pyrene-1+CHO C16H9NO
P3_6d7a109d4a · SMILES O=Cc1cc2ccc3cncc4ccc(c1)c2c34 · InChIKey DVMMHQXHEHEQTR-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 | 60.9 | 74.3 | +13.4 |
| 2 | 121.9 | 144.6 | +22.7 |
| 3 | 157.1 | 166.1 | +9.0 |
| 4 | 160.2 | 175.4 | +15.2 |
| 5 | 202.8 | 213.2 | +10.4 |
| 6 | 223.8 | 230.0 | +6.3 |
| 7 | 260.4 | 272.2 | +11.8 |
| 8 | 316.3 | 318.7 | +2.4 |
| 9 | 331.9 | 341.2 | +9.2 |
| 10 | 377.7 | 384.7 | +7.0 |
| 11 | 395.9 | 413.5 | +17.7 |
| 12 | 469.2 | 474.0 | +4.8 |
| 13 | 490.9 | 494.6 | +3.7 |
| 14 | 504.2 | 509.6 | +5.3 |
| 15 | 518.8 | 529.4 | +10.6 |
| 16 | 527.2 | 531.4 | +4.2 |
| 17 | 535.0 | 542.1 | +7.1 |
| 18 | 551.3 | 562.7 | +11.5 |
| 19 | 583.3 | 586.1 | +2.8 |
| 20 | 604.3 | 609.6 | +5.3 |
| 21 | 618.3 | 632.9 | +14.6 |
| 22 | 691.7 | 703.7 | +12.0 |
| 23 | 698.4 | 704.4 | +6.0 |
| 24 | 733.7 | 745.8 | +12.1 |
| 25 | 769.4 | 776.2 | +6.8 |
| 26 | 799.3 | 805.3 | +6.1 |
| 27 | 816.0 | 825.5 | +9.5 |
| 28 | 826.6 | 836.9 | +10.3 |
| 29 | 833.4 | 843.4 | +10.0 |
| 30 | 836.3 | 848.9 | +12.6 |
| 31 | 898.1 | 916.3 | +18.2 |
| 32 | 916.4 | 941.0 | +24.6 |
| 33 | 927.9 | 958.2 | +30.2 |
| 34 | 953.7 | 986.0 | +32.3 |
| 35 | 981.6 | 1002.4 | +20.9 |
| 36 | 986.1 | 1014.3 | +28.2 |
| 37 | 990.6 | 1016.8 | +26.2 |
| 38 | 1019.3 | 1029.8 | +10.5 |
| 39 | 1028.5 | 1037.2 | +8.7 |
| 40 | 1031.3 | 1048.9 | +17.6 |
| 41 | 1146.5 | 1137.0 | -9.5 |
| 42 | 1158.6 | 1160.0 | +1.4 |
| 43 | 1184.6 | 1169.7 | -14.9 |
| 44 | 1186.5 | 1194.8 | +8.3 |
| 45 | 1189.7 | 1198.9 | +9.2 |
| 46 | 1239.5 | 1238.3 | -1.2 |
| 47 | 1286.8 | 1280.8 | -6.1 |
| 48 | 1293.0 | 1300.7 | +7.6 |
| 49 | 1314.0 | 1317.4 | +3.4 |
| 50 | 1336.7 | 1332.3 | -4.4 |
| 51 | 1363.5 | 1377.5 | +14.0 |
| 52 | 1407.1 | 1391.4 | -15.8 |
| 53 | 1411.8 | 1418.0 | +6.2 |
| 54 | 1436.9 | 1442.2 | +5.3 |
| 55 | 1451.8 | 1467.1 | +15.3 |
| 56 | 1457.2 | 1476.1 | +18.9 |
| 57 | 1482.1 | 1496.8 | +14.7 |
| 58 | 1497.8 | 1525.3 | +27.5 |
| 59 | 1504.0 | 1537.5 | +33.4 |
| 60 | 1522.8 | 1555.9 | +33.1 |
| 61 | 1600.8 | 1629.9 | +29.1 |
| 62 | 1633.4 | 1675.4 | +42.1 |
| 63 | 1644.9 | 1678.2 | +33.3 |
| 64 | 1650.3 | 1685.7 | +35.5 |
| 65 | 1686.8 | 1735.8 | +48.9 |
| 66 | 1800.7 | 1834.1 | +33.4 |
| 67 | 2913.2 | 2963.7 | +50.6 |
| 68 | 3162.3 | 3206.8 | +44.5 |
| 69 | 3165.5 | 3209.7 | +44.1 |
| 70 | 3176.6 | 3220.5 | +43.9 |
| 71 | 3184.4 | 3227.3 | +42.9 |
| 72 | 3186.5 | 3229.5 | +43.1 |
| 73 | 3202.4 | 3245.3 | +42.9 |
| 74 | 3205.7 | 3249.2 | +43.5 |
| 75 | 3211.0 | 3253.9 | +42.9 |
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, 2026-10-12 22:26:38 → 2026-10-13 01:01:52, 9314 s, peak 6.83 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest