pyrene+NH2 C16H11N
A2_4c2fa122d4 · SMILES Nc1ccc2ccc3cccc4ccc1c2c34 · InChIKey YZVWKHVRBDQPMQ-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 | 85.3 | 96.5 | +11.2 |
| 2 | 116.4 | 130.0 | +13.6 |
| 3 | 196.7 | 208.2 | +11.6 |
| 4 | 214.6 | 216.1 | +1.4 |
| 5 | 263.4 | 272.0 | +8.5 |
| 6 | 266.7 | 277.7 | +11.0 |
| 7 | 312.6 | 324.7 | +12.2 |
| 8 | 323.3 | 343.3 | +20.0 |
| 9 | 391.6 | 396.6 | +5.0 |
| 10 | 423.2 | 429.8 | +6.6 |
| 11 | 433.6 | 448.2 | +14.6 |
| 12 | 457.6 | 462.6 | +5.0 |
| 13 | 491.3 | 497.3 | +6.1 |
| 14 | 506.4 | 516.0 | +9.6 |
| 15 | 519.3 | 530.7 | +11.4 |
| 16 | 529.0 | 534.6 | +5.6 |
| 17 | 550.1 | 557.2 | +7.0 |
| 18 | 554.0 | 562.3 | +8.4 |
| 19 | 602.0 | 607.4 | +5.4 |
| 20 | 611.9 | 624.9 | +13.0 |
| 21 | 655.4 | 666.9 | +11.5 |
| 22 | 689.5 | 703.8 | +14.4 |
| 23 | 705.8 | 712.4 | +6.6 |
| 24 | 719.6 | 725.8 | +6.2 |
| 25 | 728.7 | 738.5 | +9.8 |
| 26 | 771.3 | 783.2 | +11.9 |
| 27 | 785.2 | 790.4 | +5.1 |
| 28 | 804.0 | 817.9 | +13.9 |
| 29 | 826.7 | 841.9 | +15.1 |
| 30 | 833.9 | 844.9 | +11.0 |
| 31 | 839.6 | 859.3 | +19.7 |
| 32 | 857.5 | 874.5 | +17.0 |
| 33 | 900.3 | 922.2 | +21.8 |
| 34 | 913.9 | 927.6 | +13.8 |
| 35 | 930.3 | 967.5 | +37.2 |
| 36 | 956.8 | 990.1 | +33.3 |
| 37 | 963.5 | 997.9 | +34.4 |
| 38 | 974.8 | 1003.3 | +28.5 |
| 39 | 993.5 | 1009.2 | +15.7 |
| 40 | 1068.0 | 1081.6 | +13.6 |
| 41 | 1113.4 | 1120.3 | +6.8 |
| 42 | 1131.6 | 1137.4 | +5.7 |
| 43 | 1169.1 | 1150.6 | -18.4 |
| 44 | 1178.7 | 1179.7 | +0.9 |
| 45 | 1203.9 | 1208.3 | +4.4 |
| 46 | 1210.1 | 1217.0 | +6.8 |
| 47 | 1221.0 | 1227.0 | +6.0 |
| 48 | 1252.6 | 1256.0 | +3.4 |
| 49 | 1273.1 | 1282.6 | +9.5 |
| 50 | 1279.4 | 1289.4 | +10.0 |
| 51 | 1312.0 | 1318.5 | +6.5 |
| 52 | 1364.3 | 1335.4 | -28.8 |
| 53 | 1377.6 | 1387.9 | +10.3 |
| 54 | 1419.5 | 1405.5 | -14.0 |
| 55 | 1433.1 | 1455.4 | +22.3 |
| 56 | 1451.2 | 1460.4 | +9.3 |
| 57 | 1460.5 | 1475.2 | +14.7 |
| 58 | 1476.3 | 1493.8 | +17.5 |
| 59 | 1503.7 | 1529.7 | +26.0 |
| 60 | 1537.4 | 1566.3 | +28.9 |
| 61 | 1563.8 | 1589.6 | +25.8 |
| 62 | 1607.4 | 1634.5 | +27.2 |
| 63 | 1640.3 | 1678.4 | +38.1 |
| 64 | 1651.5 | 1687.0 | +35.5 |
| 65 | 1662.4 | 1689.5 | +27.1 |
| 66 | 1679.3 | 1719.7 | +40.3 |
| 67 | 1699.1 | 1727.4 | +28.3 |
| 68 | 3169.6 | 3213.8 | +44.3 |
| 69 | 3173.6 | 3217.8 | +44.2 |
| 70 | 3176.8 | 3220.6 | +43.8 |
| 71 | 3179.2 | 3224.0 | +44.8 |
| 72 | 3185.1 | 3229.1 | +44.0 |
| 73 | 3190.1 | 3234.5 | +44.5 |
| 74 | 3194.1 | 3237.5 | +43.4 |
| 75 | 3201.3 | 3244.7 | +43.4 |
| 76 | 3203.0 | 3248.9 | +45.8 |
| 77 | 3550.3 | 3599.3 | +49.0 |
| 78 | 3644.8 | 3695.4 | +50.5 |
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, 2026-10-02 08:38:35 → 2026-10-02 11:13:13, 9277 s, peak 6.85 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest