pyrene+CN C17H9N
A2_cca8340b51 · SMILES N#Cc1ccc2ccc3cccc4ccc1c2c34 · InChIKey LLSYZMNMWXDYMT-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 | 71.5 | 84.1 | +12.6 |
| 2 | 107.7 | 117.8 | +10.2 |
| 3 | 126.8 | 143.5 | +16.7 |
| 4 | 176.8 | 192.2 | +15.5 |
| 5 | 220.6 | 223.8 | +3.2 |
| 6 | 262.5 | 272.8 | +10.3 |
| 7 | 270.2 | 283.3 | +13.2 |
| 8 | 348.2 | 358.1 | +9.9 |
| 9 | 372.9 | 376.9 | +4.0 |
| 10 | 397.2 | 414.4 | +17.3 |
| 11 | 420.8 | 423.6 | +2.8 |
| 12 | 475.0 | 482.1 | +7.1 |
| 13 | 479.1 | 493.0 | +13.8 |
| 14 | 498.0 | 504.8 | +6.8 |
| 15 | 514.8 | 526.3 | +11.4 |
| 16 | 525.8 | 528.6 | +2.8 |
| 17 | 529.3 | 538.1 | +8.8 |
| 18 | 560.9 | 571.7 | +10.8 |
| 19 | 580.0 | 588.4 | +8.4 |
| 20 | 631.7 | 640.8 | +9.2 |
| 21 | 636.0 | 646.5 | +10.6 |
| 22 | 679.2 | 684.1 | +4.9 |
| 23 | 697.8 | 707.9 | +10.1 |
| 24 | 704.7 | 710.2 | +5.5 |
| 25 | 735.6 | 747.0 | +11.4 |
| 26 | 776.4 | 781.7 | +5.3 |
| 27 | 777.4 | 787.5 | +10.1 |
| 28 | 814.8 | 827.0 | +12.2 |
| 29 | 834.9 | 844.7 | +9.9 |
| 30 | 842.8 | 856.1 | +13.3 |
| 31 | 854.4 | 869.4 | +15.1 |
| 32 | 871.6 | 886.4 | +14.8 |
| 33 | 890.5 | 895.8 | +5.3 |
| 34 | 917.4 | 944.1 | +26.7 |
| 35 | 960.5 | 989.4 | +28.9 |
| 36 | 974.3 | 1000.9 | +26.6 |
| 37 | 982.3 | 1005.1 | +22.8 |
| 38 | 992.4 | 1015.4 | +23.0 |
| 39 | 994.4 | 1022.7 | +28.3 |
| 40 | 1082.2 | 1090.6 | +8.4 |
| 41 | 1126.3 | 1131.3 | +5.0 |
| 42 | 1135.3 | 1143.3 | +8.0 |
| 43 | 1178.5 | 1153.3 | -25.3 |
| 44 | 1192.8 | 1187.7 | -5.1 |
| 45 | 1207.8 | 1213.0 | +5.2 |
| 46 | 1217.5 | 1218.0 | +0.5 |
| 47 | 1249.6 | 1250.6 | +0.9 |
| 48 | 1261.6 | 1272.6 | +11.0 |
| 49 | 1274.6 | 1281.5 | +6.9 |
| 50 | 1278.5 | 1287.0 | +8.6 |
| 51 | 1352.1 | 1314.7 | -37.4 |
| 52 | 1367.9 | 1379.1 | +11.2 |
| 53 | 1406.0 | 1395.0 | -11.0 |
| 54 | 1430.0 | 1441.3 | +11.3 |
| 55 | 1450.8 | 1459.3 | +8.5 |
| 56 | 1459.0 | 1474.0 | +14.9 |
| 57 | 1475.3 | 1490.6 | +15.3 |
| 58 | 1502.1 | 1527.7 | +25.7 |
| 59 | 1533.0 | 1564.1 | +31.2 |
| 60 | 1552.6 | 1580.7 | +28.1 |
| 61 | 1589.8 | 1617.0 | +27.2 |
| 62 | 1637.3 | 1672.3 | +35.0 |
| 63 | 1644.4 | 1683.5 | +39.1 |
| 64 | 1661.3 | 1690.5 | +29.2 |
| 65 | 1682.8 | 1729.1 | +46.3 |
| 66 | 2331.2 | 2374.1 | +42.9 |
| 67 | 3181.1 | 3225.3 | +44.3 |
| 68 | 3183.4 | 3226.5 | +43.0 |
| 69 | 3188.2 | 3231.2 | +43.0 |
| 70 | 3190.7 | 3233.7 | +43.0 |
| 71 | 3194.9 | 3237.3 | +42.4 |
| 72 | 3201.1 | 3244.1 | +43.1 |
| 73 | 3208.9 | 3251.0 | +42.0 |
| 74 | 3212.4 | 3255.0 | +42.6 |
| 75 | 3218.8 | 3261.7 | +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, 2026-10-04 23:32:23 → 2026-10-05 02:11:46, 9563 s, peak 6.94 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest