perylene C20H12
P3_018f8ce9da · SMILES c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 · InChIKey CSHWQDPOILHKBI-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
90 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 | 21.4 | 43.4 | +22.1 |
| 2 | 95.9 | 106.5 | +10.5 |
| 3 | 127.1 | 139.7 | +12.6 |
| 4 | 180.8 | 193.7 | +12.9 |
| 5 | 209.0 | 211.9 | +2.9 |
| 6 | 237.6 | 243.3 | +5.7 |
| 7 | 256.7 | 262.5 | +5.8 |
| 8 | 302.0 | 303.0 | +0.9 |
| 9 | 357.5 | 361.8 | +4.3 |
| 10 | 366.5 | 365.9 | -0.6 |
| 11 | 429.4 | 440.0 | +10.6 |
| 12 | 435.3 | 442.5 | +7.2 |
| 13 | 462.4 | 469.0 | +6.6 |
| 14 | 469.0 | 473.5 | +4.6 |
| 15 | 481.5 | 490.6 | +9.1 |
| 16 | 536.8 | 545.8 | +9.0 |
| 17 | 542.2 | 546.1 | +3.9 |
| 18 | 544.9 | 549.4 | +4.4 |
| 19 | 558.2 | 561.2 | +2.9 |
| 20 | 561.9 | 570.0 | +8.1 |
| 21 | 590.4 | 595.7 | +5.4 |
| 22 | 635.2 | 639.1 | +3.9 |
| 23 | 637.3 | 652.4 | +15.2 |
| 24 | 660.2 | 658.6 | -1.5 |
| 25 | 663.3 | 672.9 | +9.6 |
| 26 | 766.6 | 775.7 | +9.1 |
| 27 | 768.5 | 776.5 | +8.0 |
| 28 | 781.5 | 792.4 | +10.9 |
| 29 | 785.3 | 795.8 | +10.5 |
| 30 | 787.4 | 799.1 | +11.7 |
| 31 | 803.3 | 805.3 | +2.0 |
| 32 | 809.4 | 812.5 | +3.2 |
| 33 | 830.1 | 840.5 | +10.4 |
| 34 | 830.9 | 846.5 | +15.6 |
| 35 | 859.5 | 874.7 | +15.2 |
| 36 | 880.2 | 907.7 | +27.5 |
| 37 | 897.2 | 918.8 | +21.6 |
| 38 | 902.0 | 927.4 | +25.4 |
| 39 | 915.7 | 937.8 | +22.1 |
| 40 | 962.0 | 970.7 | +8.7 |
| 41 | 963.1 | 995.9 | +32.7 |
| 42 | 967.7 | 999.2 | +31.4 |
| 43 | 973.0 | 1005.8 | +32.8 |
| 44 | 977.2 | 1008.4 | +31.2 |
| 45 | 998.3 | 1011.0 | +12.7 |
| 46 | 1069.1 | 1078.9 | +9.8 |
| 47 | 1086.3 | 1083.4 | -2.9 |
| 48 | 1122.4 | 1126.9 | +4.5 |
| 49 | 1137.1 | 1147.2 | +10.1 |
| 50 | 1162.2 | 1161.9 | -0.4 |
| 51 | 1176.5 | 1165.6 | -10.9 |
| 52 | 1179.6 | 1180.7 | +1.1 |
| 53 | 1224.8 | 1205.6 | -19.2 |
| 54 | 1225.3 | 1225.5 | +0.2 |
| 55 | 1225.6 | 1227.6 | +2.0 |
| 56 | 1244.7 | 1238.4 | -6.3 |
| 57 | 1248.1 | 1247.4 | -0.7 |
| 58 | 1256.6 | 1250.3 | -6.3 |
| 59 | 1317.3 | 1320.1 | +2.8 |
| 60 | 1337.6 | 1348.7 | +11.2 |
| 61 | 1370.9 | 1361.9 | -9.0 |
| 62 | 1391.3 | 1373.1 | -18.2 |
| 63 | 1399.8 | 1407.8 | +8.1 |
| 64 | 1400.5 | 1416.4 | +15.9 |
| 65 | 1410.2 | 1416.8 | +6.6 |
| 66 | 1420.8 | 1427.1 | +6.3 |
| 67 | 1486.6 | 1497.8 | +11.2 |
| 68 | 1489.7 | 1502.9 | +13.2 |
| 69 | 1501.4 | 1514.2 | +12.8 |
| 70 | 1519.2 | 1548.5 | +29.3 |
| 71 | 1552.1 | 1585.8 | +33.7 |
| 72 | 1574.4 | 1602.7 | +28.3 |
| 73 | 1618.0 | 1666.0 | +47.9 |
| 74 | 1640.0 | 1669.6 | +29.6 |
| 75 | 1649.2 | 1674.5 | +25.3 |
| 76 | 1650.8 | 1677.4 | +26.6 |
| 77 | 1661.3 | 1701.3 | +40.0 |
| 78 | 1676.0 | 1720.7 | +44.7 |
| 79 | 3180.8 | 3224.8 | +44.0 |
| 80 | 3181.1 | 3225.2 | +44.1 |
| 81 | 3182.9 | 3225.9 | +43.0 |
| 82 | 3183.3 | 3226.4 | +43.1 |
| 83 | 3196.5 | 3240.6 | +44.0 |
| 84 | 3198.4 | 3241.4 | +43.0 |
| 85 | 3199.3 | 3242.8 | +43.5 |
| 86 | 3201.5 | 3244.5 | +43.0 |
| 87 | 3213.0 | 3257.8 | +44.8 |
| 88 | 3213.6 | 3258.4 | +44.8 |
| 89 | 3227.1 | 3274.1 | +47.0 |
| 90 | 3229.9 | 3277.1 | +47.2 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
- Run: ubuntu-32gb-hel1-2, 2026-10-08 13:49:45 → 2026-10-08 17:49:40, 14395 s, peak 9.1 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest