pyrene+CN C17H9N
A2_b8ee4f6fea · SMILES N#Cc1cc2cccc3ccc4cccc1c4c32 · InChIKey OLDDTCAJGHYZEX-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 | 73.0 | 83.0 | +10.0 |
| 2 | 110.2 | 125.8 | +15.5 |
| 3 | 129.3 | 147.5 | +18.2 |
| 4 | 159.7 | 172.3 | +12.6 |
| 5 | 234.5 | 234.0 | -0.5 |
| 6 | 259.0 | 267.9 | +8.9 |
| 7 | 272.0 | 287.2 | +15.2 |
| 8 | 341.3 | 347.2 | +5.9 |
| 9 | 381.1 | 385.2 | +4.2 |
| 10 | 395.5 | 410.1 | +14.6 |
| 11 | 431.4 | 438.4 | +7.0 |
| 12 | 439.0 | 458.6 | +19.6 |
| 13 | 482.6 | 496.4 | +13.8 |
| 14 | 501.4 | 508.0 | +6.6 |
| 15 | 504.3 | 512.4 | +8.1 |
| 16 | 509.8 | 515.2 | +5.4 |
| 17 | 536.0 | 539.9 | +4.0 |
| 18 | 569.1 | 570.8 | +1.6 |
| 19 | 581.4 | 593.3 | +11.9 |
| 20 | 624.8 | 635.2 | +10.3 |
| 21 | 637.8 | 646.7 | +9.0 |
| 22 | 671.8 | 679.2 | +7.4 |
| 23 | 696.5 | 706.4 | +9.9 |
| 24 | 724.5 | 728.9 | +4.4 |
| 25 | 739.2 | 748.3 | +9.1 |
| 26 | 783.8 | 791.0 | +7.1 |
| 27 | 791.3 | 798.5 | +7.2 |
| 28 | 792.5 | 804.8 | +12.4 |
| 29 | 833.0 | 840.4 | +7.4 |
| 30 | 844.1 | 858.6 | +14.5 |
| 31 | 856.0 | 869.3 | +13.4 |
| 32 | 903.9 | 924.2 | +20.3 |
| 33 | 919.4 | 940.2 | +20.8 |
| 34 | 933.4 | 948.6 | +15.2 |
| 35 | 938.6 | 954.9 | +16.3 |
| 36 | 972.8 | 1001.3 | +28.4 |
| 37 | 981.3 | 1015.1 | +33.8 |
| 38 | 988.5 | 1020.1 | +31.7 |
| 39 | 1016.4 | 1024.8 | +8.4 |
| 40 | 1052.5 | 1063.6 | +11.2 |
| 41 | 1104.8 | 1113.7 | +8.9 |
| 42 | 1128.1 | 1135.5 | +7.4 |
| 43 | 1168.8 | 1151.0 | -17.8 |
| 44 | 1180.9 | 1180.9 | -0.0 |
| 45 | 1211.5 | 1214.2 | +2.7 |
| 46 | 1212.8 | 1221.0 | +8.1 |
| 47 | 1250.7 | 1245.7 | -5.0 |
| 48 | 1258.2 | 1264.3 | +6.1 |
| 49 | 1277.1 | 1282.4 | +5.4 |
| 50 | 1294.3 | 1303.5 | +9.2 |
| 51 | 1353.3 | 1329.1 | -24.2 |
| 52 | 1362.1 | 1374.0 | +11.9 |
| 53 | 1412.6 | 1398.4 | -14.3 |
| 54 | 1419.8 | 1426.7 | +6.9 |
| 55 | 1446.3 | 1469.2 | +22.9 |
| 56 | 1470.0 | 1478.7 | +8.7 |
| 57 | 1473.8 | 1492.5 | +18.7 |
| 58 | 1488.3 | 1518.6 | +30.3 |
| 59 | 1531.2 | 1561.8 | +30.6 |
| 60 | 1548.2 | 1574.1 | +25.9 |
| 61 | 1610.3 | 1633.9 | +23.6 |
| 62 | 1637.9 | 1676.1 | +38.2 |
| 63 | 1648.4 | 1684.5 | +36.1 |
| 64 | 1654.0 | 1686.4 | +32.4 |
| 65 | 1682.4 | 1728.3 | +45.9 |
| 66 | 2343.1 | 2383.2 | +40.2 |
| 67 | 3181.5 | 3225.2 | +43.8 |
| 68 | 3185.6 | 3228.3 | +42.8 |
| 69 | 3187.0 | 3229.8 | +42.8 |
| 70 | 3192.4 | 3235.7 | +43.2 |
| 71 | 3200.4 | 3243.8 | +43.3 |
| 72 | 3201.8 | 3244.9 | +43.1 |
| 73 | 3205.1 | 3247.4 | +42.3 |
| 74 | 3211.0 | 3253.3 | +42.3 |
| 75 | 3214.0 | 3256.0 | +42.0 |
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 16:49:39 → 2026-10-04 19:32:25, 9765 s, peak 7.0 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest