pyrene+CONH2 C17H11NO
A2_dd6e27d965 · SMILES NC(=O)c1cc2cccc3ccc4cccc1c4c32 · InChIKey JUROHNJATGFTFL-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
84 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 | 64.6 | 75.3 | +10.7 |
| 2 | 67.7 | 97.1 | +29.4 |
| 3 | 111.6 | 127.1 | +15.5 |
| 4 | 160.3 | 172.7 | +12.4 |
| 5 | 176.5 | 187.8 | +11.3 |
| 6 | 234.2 | 233.8 | -0.4 |
| 7 | 258.6 | 265.7 | +7.1 |
| 8 | 271.5 | 284.8 | +13.3 |
| 9 | 294.7 | 299.5 | +4.8 |
| 10 | 368.7 | 375.1 | +6.4 |
| 11 | 383.7 | 393.2 | +9.6 |
| 12 | 397.6 | 423.3 | +25.8 |
| 13 | 423.8 | 430.6 | +6.8 |
| 14 | 438.5 | 448.9 | +10.4 |
| 15 | 485.1 | 491.5 | +6.3 |
| 16 | 499.5 | 512.9 | +13.5 |
| 17 | 508.8 | 514.3 | +5.6 |
| 18 | 511.2 | 523.3 | +12.1 |
| 19 | 543.9 | 550.0 | +6.1 |
| 20 | 559.6 | 564.0 | +4.4 |
| 21 | 581.5 | 593.8 | +12.3 |
| 22 | 594.8 | 606.8 | +12.0 |
| 23 | 604.3 | 617.8 | +13.5 |
| 24 | 624.4 | 633.4 | +9.0 |
| 25 | 677.7 | 686.8 | +9.1 |
| 26 | 705.8 | 715.7 | +9.9 |
| 27 | 723.9 | 729.7 | +5.8 |
| 28 | 737.0 | 747.6 | +10.7 |
| 29 | 767.2 | 777.9 | +10.6 |
| 30 | 786.6 | 795.0 | +8.5 |
| 31 | 791.4 | 804.8 | +13.3 |
| 32 | 800.0 | 810.9 | +10.9 |
| 33 | 833.6 | 841.7 | +8.0 |
| 34 | 842.6 | 857.4 | +14.7 |
| 35 | 854.6 | 869.1 | +14.5 |
| 36 | 902.6 | 924.3 | +21.6 |
| 37 | 918.2 | 929.9 | +11.7 |
| 38 | 924.3 | 945.6 | +21.3 |
| 39 | 941.6 | 960.1 | +18.5 |
| 40 | 969.7 | 999.7 | +30.0 |
| 41 | 978.6 | 1011.5 | +32.9 |
| 42 | 988.0 | 1020.9 | +32.9 |
| 43 | 1014.8 | 1024.2 | +9.4 |
| 44 | 1026.8 | 1036.3 | +9.6 |
| 45 | 1104.0 | 1115.1 | +11.1 |
| 46 | 1106.2 | 1121.0 | +14.8 |
| 47 | 1129.9 | 1138.3 | +8.4 |
| 48 | 1155.0 | 1153.1 | -1.9 |
| 49 | 1180.5 | 1168.8 | -11.7 |
| 50 | 1210.0 | 1213.5 | +3.5 |
| 51 | 1212.9 | 1221.1 | +8.2 |
| 52 | 1244.7 | 1242.9 | -1.8 |
| 53 | 1255.8 | 1262.4 | +6.6 |
| 54 | 1274.9 | 1280.3 | +5.4 |
| 55 | 1279.8 | 1290.2 | +10.5 |
| 56 | 1347.4 | 1319.0 | -28.4 |
| 57 | 1359.1 | 1372.8 | +13.7 |
| 58 | 1364.9 | 1382.7 | +17.8 |
| 59 | 1414.7 | 1401.0 | -13.7 |
| 60 | 1423.6 | 1439.0 | +15.4 |
| 61 | 1442.5 | 1466.3 | +23.8 |
| 62 | 1470.8 | 1478.9 | +8.2 |
| 63 | 1473.1 | 1493.7 | +20.5 |
| 64 | 1490.0 | 1520.8 | +30.8 |
| 65 | 1533.0 | 1564.0 | +30.9 |
| 66 | 1549.1 | 1576.0 | +26.9 |
| 67 | 1610.1 | 1634.5 | +24.3 |
| 68 | 1636.2 | 1654.6 | +18.4 |
| 69 | 1637.7 | 1676.6 | +39.0 |
| 70 | 1647.7 | 1685.3 | +37.6 |
| 71 | 1657.3 | 1689.1 | +31.8 |
| 72 | 1681.4 | 1727.3 | +45.9 |
| 73 | 1777.1 | 1809.6 | +32.4 |
| 74 | 3177.3 | 3221.5 | +44.1 |
| 75 | 3180.1 | 3223.4 | +43.4 |
| 76 | 3181.9 | 3225.3 | +43.4 |
| 77 | 3186.9 | 3230.8 | +43.8 |
| 78 | 3191.2 | 3236.5 | +45.3 |
| 79 | 3195.9 | 3239.8 | +43.8 |
| 80 | 3200.7 | 3243.8 | +43.1 |
| 81 | 3205.8 | 3248.7 | +42.8 |
| 82 | 3255.1 | 3298.4 | +43.4 |
| 83 | 3577.3 | 3626.0 | +48.7 |
| 84 | 3701.4 | 3750.3 | +48.9 |
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, 2026-10-05 04:44:10 → 2026-10-05 08:16:47, 12757 s, peak 8.08 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest