benzo[a]pyrene+CHO C21H12O
P3_37c45f1142 · SMILES O=Cc1ccc2ccc3c4ccccc4cc4ccc1c2c43 · InChIKey PLRVWFOPGYVSHX-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
96 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 | 45.3 | 57.7 | +12.4 |
| 2 | 74.8 | 91.7 | +16.9 |
| 3 | 95.1 | 106.1 | +11.0 |
| 4 | 146.5 | 156.7 | +10.2 |
| 5 | 175.1 | 182.1 | +7.1 |
| 6 | 179.1 | 207.4 | +28.3 |
| 7 | 213.8 | 219.1 | +5.3 |
| 8 | 237.4 | 243.7 | +6.2 |
| 9 | 258.3 | 272.7 | +14.4 |
| 10 | 306.0 | 318.2 | +12.2 |
| 11 | 322.2 | 329.0 | +6.8 |
| 12 | 338.8 | 342.4 | +3.6 |
| 13 | 371.5 | 375.5 | +4.0 |
| 14 | 409.6 | 414.3 | +4.7 |
| 15 | 410.1 | 421.8 | +11.6 |
| 16 | 479.2 | 486.9 | +7.7 |
| 17 | 482.7 | 487.9 | +5.2 |
| 18 | 513.7 | 524.7 | +11.0 |
| 19 | 523.6 | 527.8 | +4.2 |
| 20 | 526.7 | 529.8 | +3.1 |
| 21 | 529.3 | 540.0 | +10.7 |
| 22 | 546.0 | 551.3 | +5.3 |
| 23 | 557.1 | 564.1 | +6.9 |
| 24 | 589.7 | 600.4 | +10.7 |
| 25 | 612.5 | 617.8 | +5.4 |
| 26 | 627.6 | 631.7 | +4.2 |
| 27 | 650.3 | 655.0 | +4.6 |
| 28 | 692.4 | 704.9 | +12.5 |
| 29 | 710.2 | 715.9 | +5.7 |
| 30 | 710.8 | 721.6 | +10.8 |
| 31 | 758.0 | 768.2 | +10.3 |
| 32 | 768.5 | 772.5 | +4.0 |
| 33 | 769.8 | 780.0 | +10.1 |
| 34 | 808.8 | 821.0 | +12.2 |
| 35 | 812.4 | 821.6 | +9.2 |
| 36 | 828.0 | 838.7 | +10.8 |
| 37 | 830.9 | 841.0 | +10.1 |
| 38 | 844.7 | 856.3 | +11.5 |
| 39 | 859.4 | 874.2 | +14.8 |
| 40 | 870.7 | 885.7 | +14.9 |
| 41 | 887.9 | 895.4 | +7.5 |
| 42 | 912.7 | 933.8 | +21.1 |
| 43 | 945.0 | 978.4 | +33.5 |
| 44 | 957.3 | 985.8 | +28.5 |
| 45 | 968.4 | 994.3 | +25.9 |
| 46 | 987.9 | 998.3 | +10.3 |
| 47 | 988.1 | 1017.4 | +29.3 |
| 48 | 1015.1 | 1026.2 | +11.2 |
| 49 | 1017.7 | 1042.8 | +25.1 |
| 50 | 1022.0 | 1052.3 | +30.3 |
| 51 | 1060.9 | 1068.7 | +7.8 |
| 52 | 1104.3 | 1110.0 | +5.7 |
| 53 | 1146.4 | 1152.6 | +6.2 |
| 54 | 1167.6 | 1155.2 | -12.4 |
| 55 | 1187.0 | 1176.4 | -10.6 |
| 56 | 1194.1 | 1190.4 | -3.6 |
| 57 | 1206.8 | 1203.5 | -3.3 |
| 58 | 1217.2 | 1223.3 | +6.2 |
| 59 | 1229.3 | 1237.1 | +7.8 |
| 60 | 1240.3 | 1245.2 | +5.0 |
| 61 | 1264.3 | 1263.0 | -1.3 |
| 62 | 1286.8 | 1290.6 | +3.8 |
| 63 | 1307.8 | 1308.0 | +0.2 |
| 64 | 1345.8 | 1350.6 | +4.8 |
| 65 | 1364.1 | 1376.2 | +12.2 |
| 66 | 1393.9 | 1381.8 | -12.1 |
| 67 | 1403.8 | 1403.7 | -0.1 |
| 68 | 1407.0 | 1421.4 | +14.4 |
| 69 | 1417.6 | 1431.9 | +14.3 |
| 70 | 1454.9 | 1460.4 | +5.5 |
| 71 | 1464.1 | 1473.1 | +9.0 |
| 72 | 1475.1 | 1487.7 | +12.6 |
| 73 | 1476.4 | 1490.8 | +14.3 |
| 74 | 1506.6 | 1531.5 | +24.9 |
| 75 | 1516.9 | 1541.7 | +24.8 |
| 76 | 1551.3 | 1577.0 | +25.7 |
| 77 | 1558.6 | 1587.3 | +28.8 |
| 78 | 1598.9 | 1630.3 | +31.4 |
| 79 | 1629.2 | 1665.4 | +36.2 |
| 80 | 1638.7 | 1667.3 | +28.6 |
| 81 | 1658.5 | 1689.3 | +30.8 |
| 82 | 1669.2 | 1714.8 | +45.6 |
| 83 | 1678.1 | 1718.9 | +40.8 |
| 84 | 1778.6 | 1812.4 | +33.8 |
| 85 | 2896.7 | 2948.8 | +52.2 |
| 86 | 3176.8 | 3220.6 | +43.8 |
| 87 | 3177.6 | 3222.2 | +44.6 |
| 88 | 3181.9 | 3225.1 | +43.2 |
| 89 | 3184.9 | 3228.8 | +44.0 |
| 90 | 3186.5 | 3230.5 | +44.0 |
| 91 | 3191.9 | 3235.0 | +43.1 |
| 92 | 3197.4 | 3240.6 | +43.2 |
| 93 | 3207.4 | 3250.6 | +43.2 |
| 94 | 3214.3 | 3258.4 | +44.2 |
| 95 | 3230.3 | 3277.3 | +47.1 |
| 96 | 3263.0 | 3307.9 | +44.9 |
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, 2026-10-16 10:12:57 → 2026-10-16 15:40:33, 19656 s, peak 10.31 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest