benzo[a]pyrene C20H12
P3_a48efac7c7 · SMILES c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 · InChIKey FMMWHPNWAFZXNH-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 | 60.4 | 72.0 | +11.6 |
| 2 | 85.1 | 101.6 | +16.5 |
| 3 | 155.6 | 162.9 | +7.3 |
| 4 | 186.3 | 198.1 | +11.8 |
| 5 | 216.3 | 221.2 | +4.9 |
| 6 | 218.0 | 222.3 | +4.3 |
| 7 | 287.2 | 294.3 | +7.1 |
| 8 | 308.9 | 320.2 | +11.2 |
| 9 | 337.4 | 340.0 | +2.6 |
| 10 | 385.4 | 390.0 | +4.6 |
| 11 | 395.1 | 410.1 | +15.0 |
| 12 | 463.2 | 466.7 | +3.5 |
| 13 | 469.4 | 479.4 | +9.9 |
| 14 | 487.4 | 491.1 | +3.8 |
| 15 | 512.8 | 524.6 | +11.8 |
| 16 | 519.9 | 524.8 | +4.9 |
| 17 | 528.1 | 538.7 | +10.7 |
| 18 | 535.0 | 539.2 | +4.2 |
| 19 | 552.4 | 557.9 | +5.5 |
| 20 | 570.9 | 577.8 | +6.8 |
| 21 | 573.5 | 583.7 | +10.3 |
| 22 | 622.4 | 627.5 | +5.1 |
| 23 | 651.6 | 655.7 | +4.2 |
| 24 | 684.1 | 695.7 | +11.7 |
| 25 | 706.8 | 717.8 | +11.1 |
| 26 | 713.1 | 718.3 | +5.2 |
| 27 | 755.7 | 769.2 | +13.6 |
| 28 | 766.3 | 775.5 | +9.1 |
| 29 | 770.6 | 778.0 | +7.4 |
| 30 | 776.3 | 789.8 | +13.4 |
| 31 | 817.2 | 825.7 | +8.5 |
| 32 | 827.2 | 836.0 | +8.8 |
| 33 | 831.2 | 847.2 | +16.0 |
| 34 | 850.4 | 867.1 | +16.6 |
| 35 | 865.8 | 875.7 | +10.0 |
| 36 | 868.6 | 886.6 | +18.0 |
| 37 | 897.9 | 909.8 | +11.9 |
| 38 | 903.5 | 925.2 | +21.6 |
| 39 | 909.9 | 935.3 | +25.4 |
| 40 | 941.1 | 977.1 | +36.0 |
| 41 | 959.9 | 993.3 | +33.4 |
| 42 | 969.5 | 1002.4 | +32.8 |
| 43 | 981.5 | 1010.2 | +28.8 |
| 44 | 984.4 | 1012.0 | +27.6 |
| 45 | 1004.2 | 1017.9 | +13.7 |
| 46 | 1047.5 | 1057.7 | +10.2 |
| 47 | 1064.6 | 1072.6 | +8.0 |
| 48 | 1111.0 | 1118.9 | +7.9 |
| 49 | 1136.7 | 1139.7 | +3.0 |
| 50 | 1154.4 | 1146.8 | -7.7 |
| 51 | 1184.2 | 1167.5 | -16.7 |
| 52 | 1187.4 | 1186.9 | -0.6 |
| 53 | 1199.0 | 1198.1 | -0.9 |
| 54 | 1214.7 | 1215.4 | +0.7 |
| 55 | 1235.1 | 1238.5 | +3.3 |
| 56 | 1251.3 | 1249.5 | -1.8 |
| 57 | 1275.1 | 1279.5 | +4.4 |
| 58 | 1284.9 | 1290.2 | +5.3 |
| 59 | 1304.3 | 1309.4 | +5.2 |
| 60 | 1347.5 | 1350.4 | +3.0 |
| 61 | 1359.7 | 1370.3 | +10.6 |
| 62 | 1388.5 | 1377.1 | -11.4 |
| 63 | 1404.6 | 1404.4 | -0.1 |
| 64 | 1417.0 | 1424.3 | +7.2 |
| 65 | 1452.7 | 1459.6 | +6.9 |
| 66 | 1454.0 | 1464.1 | +10.1 |
| 67 | 1468.2 | 1487.1 | +18.8 |
| 68 | 1473.5 | 1487.3 | +13.8 |
| 69 | 1504.9 | 1529.4 | +24.5 |
| 70 | 1520.3 | 1546.6 | +26.2 |
| 71 | 1542.9 | 1570.9 | +28.1 |
| 72 | 1565.9 | 1592.3 | +26.4 |
| 73 | 1616.5 | 1645.8 | +29.3 |
| 74 | 1631.1 | 1668.4 | +37.3 |
| 75 | 1651.5 | 1681.5 | +30.0 |
| 76 | 1657.7 | 1688.8 | +31.1 |
| 77 | 1671.3 | 1717.3 | +46.0 |
| 78 | 1686.4 | 1729.8 | +43.5 |
| 79 | 3174.3 | 3219.6 | +45.3 |
| 80 | 3176.3 | 3220.7 | +44.4 |
| 81 | 3178.7 | 3222.4 | +43.7 |
| 82 | 3179.4 | 3222.9 | +43.4 |
| 83 | 3182.4 | 3226.4 | +44.0 |
| 84 | 3186.7 | 3230.2 | +43.5 |
| 85 | 3189.9 | 3233.3 | +43.3 |
| 86 | 3196.0 | 3239.7 | +43.7 |
| 87 | 3204.3 | 3247.4 | +43.1 |
| 88 | 3204.8 | 3248.3 | +43.5 |
| 89 | 3212.9 | 3257.3 | +44.4 |
| 90 | 3228.7 | 3274.7 | +46.0 |
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 05:03:03 → 2026-10-15 09:13:04, 15001 s, peak 8.98 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest