benzo[e]pyrene C20H12
P3_2b5a6c3201 · SMILES c1ccc2c(c1)c1cccc3ccc4cccc2c4c31 · InChIKey TXVHTIQJNYSSKO-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 | 48.7 | 68.0 | +19.4 |
| 2 | 76.7 | 94.6 | +17.9 |
| 3 | 129.6 | 141.1 | +11.5 |
| 4 | 160.2 | 179.2 | +19.0 |
| 5 | 225.0 | 233.9 | +8.9 |
| 6 | 257.9 | 265.6 | +7.6 |
| 7 | 282.8 | 291.7 | +8.9 |
| 8 | 295.6 | 304.2 | +8.6 |
| 9 | 343.6 | 348.0 | +4.4 |
| 10 | 388.3 | 391.6 | +3.3 |
| 11 | 411.3 | 414.3 | +3.0 |
| 12 | 433.3 | 446.0 | +12.7 |
| 13 | 438.5 | 447.2 | +8.7 |
| 14 | 463.1 | 467.7 | +4.5 |
| 15 | 501.2 | 512.5 | +11.3 |
| 16 | 513.2 | 517.7 | +4.5 |
| 17 | 539.9 | 552.1 | +12.3 |
| 18 | 565.4 | 567.7 | +2.3 |
| 19 | 573.6 | 577.9 | +4.3 |
| 20 | 573.8 | 588.1 | +14.3 |
| 21 | 589.8 | 594.9 | +5.1 |
| 22 | 623.5 | 627.7 | +4.2 |
| 23 | 654.5 | 663.1 | +8.6 |
| 24 | 659.0 | 669.6 | +10.5 |
| 25 | 720.2 | 729.1 | +8.9 |
| 26 | 724.8 | 735.0 | +10.2 |
| 27 | 751.2 | 766.8 | +15.6 |
| 28 | 766.2 | 778.5 | +12.3 |
| 29 | 783.0 | 793.8 | +10.8 |
| 30 | 786.0 | 798.8 | +12.7 |
| 31 | 787.6 | 799.4 | +11.9 |
| 32 | 793.2 | 801.6 | +8.4 |
| 33 | 839.5 | 856.5 | +17.0 |
| 34 | 845.0 | 865.8 | +20.8 |
| 35 | 865.3 | 889.5 | +24.2 |
| 36 | 894.0 | 902.5 | +8.5 |
| 37 | 894.5 | 925.6 | +31.1 |
| 38 | 901.0 | 931.1 | +30.1 |
| 39 | 935.4 | 968.1 | +32.7 |
| 40 | 961.0 | 971.0 | +10.0 |
| 41 | 962.4 | 995.6 | +33.2 |
| 42 | 966.9 | 1000.4 | +33.5 |
| 43 | 976.3 | 1010.7 | +34.4 |
| 44 | 980.5 | 1014.2 | +33.6 |
| 45 | 1014.9 | 1023.5 | +8.6 |
| 46 | 1072.2 | 1078.2 | +6.0 |
| 47 | 1103.0 | 1110.9 | +7.9 |
| 48 | 1104.3 | 1114.1 | +9.9 |
| 49 | 1121.3 | 1128.0 | +6.7 |
| 50 | 1138.6 | 1143.2 | +4.7 |
| 51 | 1183.3 | 1164.7 | -18.6 |
| 52 | 1186.4 | 1185.3 | -1.2 |
| 53 | 1202.8 | 1199.3 | -3.5 |
| 54 | 1228.8 | 1227.9 | -0.9 |
| 55 | 1234.6 | 1238.0 | +3.4 |
| 56 | 1250.5 | 1242.0 | -8.5 |
| 57 | 1273.5 | 1275.6 | +2.1 |
| 58 | 1289.8 | 1281.9 | -7.8 |
| 59 | 1300.1 | 1305.2 | +5.1 |
| 60 | 1342.0 | 1326.3 | -15.7 |
| 61 | 1352.2 | 1362.8 | +10.6 |
| 62 | 1361.6 | 1364.8 | +3.1 |
| 63 | 1374.2 | 1373.5 | -0.8 |
| 64 | 1404.7 | 1388.8 | -15.9 |
| 65 | 1443.7 | 1460.0 | +16.3 |
| 66 | 1447.9 | 1465.1 | +17.2 |
| 67 | 1472.2 | 1480.1 | +8.0 |
| 68 | 1482.4 | 1500.8 | +18.4 |
| 69 | 1518.5 | 1542.2 | +23.7 |
| 70 | 1521.6 | 1543.2 | +21.6 |
| 71 | 1551.6 | 1574.4 | +22.8 |
| 72 | 1569.9 | 1596.4 | +26.6 |
| 73 | 1620.8 | 1649.3 | +28.4 |
| 74 | 1634.6 | 1673.0 | +38.4 |
| 75 | 1647.5 | 1679.7 | +32.2 |
| 76 | 1657.3 | 1693.8 | +36.5 |
| 77 | 1666.8 | 1706.5 | +39.7 |
| 78 | 1682.7 | 1724.9 | +42.2 |
| 79 | 3176.1 | 3220.3 | +44.2 |
| 80 | 3181.7 | 3225.0 | +43.3 |
| 81 | 3182.2 | 3225.4 | +43.1 |
| 82 | 3186.5 | 3229.6 | +43.2 |
| 83 | 3194.5 | 3238.9 | +44.4 |
| 84 | 3198.3 | 3241.6 | +43.3 |
| 85 | 3198.8 | 3242.2 | +43.3 |
| 86 | 3202.3 | 3245.2 | +42.9 |
| 87 | 3214.3 | 3259.3 | +45.0 |
| 88 | 3217.3 | 3261.5 | +44.3 |
| 89 | 3232.8 | 3279.7 | +46.9 |
| 90 | 3235.2 | 3281.5 | +46.3 |
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, 2026-10-15 09:13:04 → 2026-10-15 13:20:41, 14856 s, peak 9.17 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest