pyrene+CN C17H9N
A2_6849063f11 · SMILES N#Cc1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey OMIHXOAMBGZVHH-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 | 60.1 | 73.2 | +13.1 |
| 2 | 124.2 | 142.9 | +18.8 |
| 3 | 143.2 | 155.3 | +12.1 |
| 4 | 153.6 | 172.9 | +19.4 |
| 5 | 221.7 | 226.4 | +4.6 |
| 6 | 251.6 | 260.4 | +8.8 |
| 7 | 285.5 | 302.2 | +16.6 |
| 8 | 344.1 | 345.8 | +1.7 |
| 9 | 348.5 | 358.7 | +10.3 |
| 10 | 402.1 | 417.6 | +15.4 |
| 11 | 459.0 | 464.5 | +5.5 |
| 12 | 460.3 | 478.0 | +17.7 |
| 13 | 495.7 | 501.6 | +5.9 |
| 14 | 503.6 | 508.1 | +4.5 |
| 15 | 515.9 | 528.2 | +12.3 |
| 16 | 537.5 | 541.9 | +4.4 |
| 17 | 543.8 | 549.1 | +5.3 |
| 18 | 545.9 | 551.1 | +5.2 |
| 19 | 555.7 | 568.9 | +13.2 |
| 20 | 600.8 | 611.4 | +10.6 |
| 21 | 614.8 | 621.1 | +6.3 |
| 22 | 644.9 | 660.7 | +15.9 |
| 23 | 690.8 | 703.4 | +12.6 |
| 24 | 726.3 | 739.6 | +13.3 |
| 25 | 764.6 | 769.4 | +4.7 |
| 26 | 776.0 | 783.3 | +7.3 |
| 27 | 778.4 | 787.6 | +9.3 |
| 28 | 820.9 | 834.1 | +13.2 |
| 29 | 829.3 | 839.9 | +10.6 |
| 30 | 831.8 | 843.3 | +11.5 |
| 31 | 856.0 | 871.6 | +15.6 |
| 32 | 896.5 | 928.0 | +31.5 |
| 33 | 905.8 | 933.0 | +27.2 |
| 34 | 917.9 | 945.0 | +27.1 |
| 35 | 967.6 | 979.5 | +11.9 |
| 36 | 973.1 | 1005.1 | +32.0 |
| 37 | 978.1 | 1010.4 | +32.3 |
| 38 | 988.0 | 1012.4 | +24.4 |
| 39 | 1002.2 | 1019.6 | +17.5 |
| 40 | 1015.3 | 1023.3 | +8.0 |
| 41 | 1111.2 | 1118.5 | +7.4 |
| 42 | 1140.3 | 1142.8 | +2.4 |
| 43 | 1166.5 | 1155.2 | -11.3 |
| 44 | 1187.6 | 1172.0 | -15.6 |
| 45 | 1194.3 | 1198.1 | +3.8 |
| 46 | 1214.1 | 1215.0 | +0.9 |
| 47 | 1240.1 | 1239.2 | -0.9 |
| 48 | 1273.0 | 1272.5 | -0.5 |
| 49 | 1277.8 | 1286.8 | +9.0 |
| 50 | 1314.5 | 1317.7 | +3.2 |
| 51 | 1359.6 | 1330.8 | -28.7 |
| 52 | 1363.8 | 1376.9 | +13.1 |
| 53 | 1418.0 | 1397.8 | -20.2 |
| 54 | 1418.0 | 1425.8 | +7.8 |
| 55 | 1444.5 | 1468.4 | +23.9 |
| 56 | 1464.2 | 1475.9 | +11.7 |
| 57 | 1478.9 | 1493.8 | +14.9 |
| 58 | 1500.5 | 1524.7 | +24.1 |
| 59 | 1502.4 | 1539.0 | +36.6 |
| 60 | 1544.3 | 1570.3 | +26.0 |
| 61 | 1618.9 | 1643.5 | +24.6 |
| 62 | 1632.1 | 1672.2 | +40.1 |
| 63 | 1653.8 | 1687.0 | +33.2 |
| 64 | 1658.8 | 1691.9 | +33.1 |
| 65 | 1686.8 | 1734.3 | +47.5 |
| 66 | 2350.0 | 2390.6 | +40.6 |
| 67 | 3182.2 | 3226.0 | +43.8 |
| 68 | 3182.8 | 3226.2 | +43.5 |
| 69 | 3184.8 | 3227.2 | +42.5 |
| 70 | 3190.8 | 3234.0 | +43.2 |
| 71 | 3200.7 | 3244.0 | +43.3 |
| 72 | 3201.0 | 3244.2 | +43.3 |
| 73 | 3206.6 | 3248.5 | +41.9 |
| 74 | 3208.5 | 3251.3 | +42.8 |
| 75 | 3209.5 | 3252.4 | +42.9 |
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, 2026-10-03 06:56:14 → 2026-10-03 09:25:41, 8966 s, peak 6.86 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest