aza-pyrene-1+CH3 C16H11N
P3_2a090cd77b · SMILES Cc1cc2ccc3cncc4ccc(c1)c2c34 · InChIKey UBQSUOIKSIFINA-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 31.1 | -39.8 | -70.9 |
| 2 | 76.3 | 87.2 | +11.0 |
| 3 | 158.3 | 180.1 | +21.8 |
| 4 | 178.0 | 183.1 | +5.1 |
| 5 | 220.9 | 227.4 | +6.4 |
| 6 | 242.2 | 245.4 | +3.2 |
| 7 | 252.1 | 265.0 | +12.9 |
| 8 | 331.0 | 342.5 | +11.5 |
| 9 | 371.3 | 374.9 | +3.6 |
| 10 | 393.5 | 405.2 | +11.8 |
| 11 | 400.0 | 413.5 | +13.4 |
| 12 | 482.2 | 485.1 | +2.9 |
| 13 | 504.0 | 508.3 | +4.3 |
| 14 | 509.1 | 514.3 | +5.2 |
| 15 | 517.3 | 529.4 | +12.1 |
| 16 | 534.8 | 541.3 | +6.4 |
| 17 | 554.0 | 565.7 | +11.8 |
| 18 | 566.8 | 572.9 | +6.1 |
| 19 | 588.6 | 591.0 | +2.4 |
| 20 | 616.9 | 624.6 | +7.7 |
| 21 | 621.5 | 634.1 | +12.6 |
| 22 | 690.9 | 703.7 | +12.8 |
| 23 | 734.2 | 745.9 | +11.7 |
| 24 | 771.5 | 778.1 | +6.6 |
| 25 | 778.6 | 783.9 | +5.3 |
| 26 | 813.1 | 824.9 | +11.8 |
| 27 | 824.5 | 836.3 | +11.9 |
| 28 | 831.7 | 842.5 | +10.7 |
| 29 | 833.8 | 844.3 | +10.5 |
| 30 | 886.5 | 906.1 | +19.5 |
| 31 | 904.3 | 929.2 | +24.9 |
| 32 | 915.2 | 944.5 | +29.3 |
| 33 | 950.7 | 987.4 | +36.7 |
| 34 | 977.5 | 990.1 | +12.6 |
| 35 | 978.0 | 1006.4 | +28.4 |
| 36 | 980.8 | 1011.9 | +31.1 |
| 37 | 1004.2 | 1012.6 | +8.5 |
| 38 | 1029.8 | 1038.6 | +8.7 |
| 39 | 1048.5 | 1052.3 | +3.9 |
| 40 | 1074.6 | 1081.8 | +7.2 |
| 41 | 1146.9 | 1140.3 | -6.6 |
| 42 | 1167.4 | 1160.0 | -7.4 |
| 43 | 1184.8 | 1170.9 | -13.9 |
| 44 | 1189.5 | 1199.4 | +9.9 |
| 45 | 1205.0 | 1207.0 | +2.0 |
| 46 | 1246.8 | 1240.2 | -6.7 |
| 47 | 1290.9 | 1286.2 | -4.7 |
| 48 | 1293.8 | 1302.1 | +8.2 |
| 49 | 1316.3 | 1315.0 | -1.4 |
| 50 | 1335.9 | 1332.0 | -3.9 |
| 51 | 1364.3 | 1378.9 | +14.6 |
| 52 | 1407.1 | 1387.1 | -20.0 |
| 53 | 1420.5 | 1426.5 | +6.0 |
| 54 | 1442.7 | 1451.7 | +9.0 |
| 55 | 1444.8 | 1458.0 | +13.2 |
| 56 | 1457.3 | 1480.4 | +23.1 |
| 57 | 1486.9 | 1500.3 | +13.4 |
| 58 | 1499.4 | 1519.1 | +19.7 |
| 59 | 1501.4 | 1520.6 | +19.2 |
| 60 | 1506.6 | 1527.7 | +21.2 |
| 61 | 1518.8 | 1538.6 | +19.8 |
| 62 | 1536.0 | 1559.1 | +23.1 |
| 63 | 1604.8 | 1634.1 | +29.2 |
| 64 | 1634.0 | 1673.8 | +39.7 |
| 65 | 1647.9 | 1680.0 | +32.1 |
| 66 | 1652.2 | 1689.3 | +37.1 |
| 67 | 1687.6 | 1735.0 | +47.4 |
| 68 | 3043.3 | 3079.0 | +35.7 |
| 69 | 3101.5 | 3150.1 | +48.7 |
| 70 | 3127.8 | 3175.2 | +47.4 |
| 71 | 3157.1 | 3202.0 | +44.9 |
| 72 | 3159.2 | 3204.1 | +44.9 |
| 73 | 3173.8 | 3218.5 | +44.7 |
| 74 | 3175.4 | 3219.3 | +43.9 |
| 75 | 3179.2 | 3222.6 | +43.4 |
| 76 | 3180.7 | 3223.6 | +43.0 |
| 77 | 3195.7 | 3239.6 | +43.9 |
| 78 | 3197.0 | 3240.5 | +43.5 |
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 01:28:24 → 2026-10-12 04:01:12, 9168 s, peak 6.67 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 1
- Source files: corpus factory · manifest