pyrene+NH2 C16H11N
A2_a7c4ac38b3 · SMILES Nc1cc2cccc3ccc4cccc1c4c32 · InChIKey AYBSKADMMKVOIV-UHFFFAOYSA-N
Cheap level done
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 | 88.2 | 98.1 | +9.9 |
| 2 | 130.5 | 143.5 | +13.0 |
| 3 | 168.4 | 184.8 | +16.3 |
| 4 | 235.8 | 238.8 | +3.0 |
| 5 | 257.6 | 270.4 | +12.9 |
| 6 | 304.0 | 314.2 | +10.2 |
| 7 | 318.6 | 327.0 | +8.5 |
| 8 | 339.8 | 347.3 | +7.5 |
| 9 | 363.3 | 371.1 | +7.8 |
| 10 | 392.4 | 397.0 | +4.7 |
| 11 | 434.6 | 447.2 | +12.7 |
| 12 | 449.1 | 451.3 | +2.1 |
| 13 | 499.2 | 511.0 | +11.9 |
| 14 | 507.9 | 515.0 | +7.1 |
| 15 | 522.0 | 526.0 | +4.0 |
| 16 | 527.3 | 538.3 | +11.0 |
| 17 | 566.6 | 571.6 | +5.0 |
| 18 | 584.1 | 596.6 | +12.6 |
| 19 | 594.0 | 598.9 | +4.9 |
| 20 | 606.4 | 616.3 | +9.9 |
| 21 | 661.8 | 670.2 | +8.4 |
| 22 | 686.0 | 698.6 | +12.6 |
| 23 | 718.5 | 729.3 | +10.8 |
| 24 | 731.0 | 739.0 | +7.9 |
| 25 | 738.3 | 750.5 | +12.2 |
| 26 | 779.6 | 790.3 | +10.6 |
| 27 | 784.6 | 799.7 | +15.1 |
| 28 | 797.6 | 804.8 | +7.1 |
| 29 | 826.9 | 842.6 | +15.7 |
| 30 | 834.5 | 844.8 | +10.3 |
| 31 | 844.3 | 860.1 | +15.9 |
| 32 | 861.2 | 881.7 | +20.5 |
| 33 | 894.5 | 923.9 | +29.5 |
| 34 | 907.9 | 936.1 | +28.2 |
| 35 | 956.2 | 964.3 | +8.1 |
| 36 | 963.3 | 997.9 | +34.5 |
| 37 | 966.8 | 1003.5 | +36.7 |
| 38 | 978.1 | 1011.2 | +33.1 |
| 39 | 1015.9 | 1023.1 | +7.3 |
| 40 | 1089.1 | 1099.3 | +10.3 |
| 41 | 1104.9 | 1115.9 | +11.0 |
| 42 | 1126.2 | 1135.8 | +9.6 |
| 43 | 1140.2 | 1142.5 | +2.3 |
| 44 | 1180.1 | 1161.9 | -18.2 |
| 45 | 1196.6 | 1202.2 | +5.5 |
| 46 | 1211.6 | 1215.6 | +4.1 |
| 47 | 1218.1 | 1223.4 | +5.3 |
| 48 | 1255.8 | 1254.2 | -1.6 |
| 49 | 1264.5 | 1272.0 | +7.5 |
| 50 | 1274.3 | 1281.4 | +7.1 |
| 51 | 1323.8 | 1308.6 | -15.2 |
| 52 | 1356.5 | 1353.6 | -2.9 |
| 53 | 1364.2 | 1378.8 | +14.6 |
| 54 | 1417.4 | 1400.2 | -17.2 |
| 55 | 1444.9 | 1454.7 | +9.7 |
| 56 | 1453.0 | 1475.0 | +22.0 |
| 57 | 1471.4 | 1481.0 | +9.6 |
| 58 | 1475.5 | 1495.5 | +20.0 |
| 59 | 1503.1 | 1533.2 | +30.1 |
| 60 | 1538.3 | 1569.3 | +31.1 |
| 61 | 1551.0 | 1576.8 | +25.8 |
| 62 | 1615.4 | 1640.0 | +24.6 |
| 63 | 1637.3 | 1678.8 | +41.5 |
| 64 | 1647.7 | 1685.2 | +37.5 |
| 65 | 1663.4 | 1687.0 | +23.7 |
| 66 | 1680.7 | 1712.0 | +31.3 |
| 67 | 1703.2 | 1734.8 | +31.6 |
| 68 | 3165.4 | 3210.3 | +44.9 |
| 69 | 3175.1 | 3219.5 | +44.4 |
| 70 | 3177.0 | 3220.8 | +43.8 |
| 71 | 3180.3 | 3224.2 | +43.8 |
| 72 | 3185.3 | 3229.2 | +43.9 |
| 73 | 3194.8 | 3237.7 | +42.8 |
| 74 | 3196.7 | 3239.9 | +43.2 |
| 75 | 3201.6 | 3245.8 | +44.2 |
| 76 | 3210.1 | 3255.7 | +45.6 |
| 77 | 3533.3 | 3582.1 | +48.8 |
| 78 | 3626.9 | 3678.4 | +51.4 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-04 13:27:12 → 2026-10-04 16:00:28, 9195 s, peak 6.76 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest