benzo[a]pyrene+CH3 C21H14
P3_0789b0679f · SMILES Cc1ccc2ccc3cc4ccccc4c4ccc1c2c34 · InChIKey WMAYPBMLSQKCHA-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
99 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 | 57.6 | 69.9 | +12.3 |
| 2 | 74.9 | 89.3 | +14.5 |
| 3 | 123.7 | 131.5 | +7.8 |
| 4 | 151.6 | 160.4 | +8.8 |
| 5 | 177.3 | 198.8 | +21.5 |
| 6 | 192.7 | 219.6 | +26.8 |
| 7 | 217.4 | 225.8 | +8.3 |
| 8 | 248.1 | 260.1 | +11.9 |
| 9 | 297.8 | 304.3 | +6.5 |
| 10 | 300.7 | 312.4 | +11.6 |
| 11 | 327.7 | 334.3 | +6.6 |
| 12 | 334.8 | 337.4 | +2.6 |
| 13 | 411.3 | 416.0 | +4.7 |
| 14 | 414.1 | 426.9 | +12.8 |
| 15 | 435.7 | 440.2 | +4.6 |
| 16 | 470.2 | 477.2 | +7.0 |
| 17 | 492.3 | 497.9 | +5.7 |
| 18 | 515.0 | 524.4 | +9.4 |
| 19 | 530.9 | 534.3 | +3.5 |
| 20 | 536.3 | 544.2 | +7.9 |
| 21 | 539.4 | 547.5 | +8.1 |
| 22 | 560.6 | 567.5 | +6.9 |
| 23 | 568.6 | 574.7 | +6.0 |
| 24 | 586.5 | 598.7 | +12.2 |
| 25 | 617.9 | 622.7 | +4.8 |
| 26 | 649.3 | 653.2 | +3.9 |
| 27 | 685.1 | 699.4 | +14.4 |
| 28 | 701.2 | 706.5 | +5.4 |
| 29 | 712.7 | 721.0 | +8.3 |
| 30 | 724.8 | 730.1 | +5.3 |
| 31 | 755.8 | 765.8 | +10.0 |
| 32 | 768.8 | 779.4 | +10.6 |
| 33 | 802.7 | 816.7 | +14.0 |
| 34 | 814.1 | 823.1 | +9.0 |
| 35 | 824.5 | 838.4 | +13.9 |
| 36 | 832.5 | 844.4 | +11.9 |
| 37 | 852.6 | 867.0 | +14.5 |
| 38 | 859.3 | 870.1 | +10.8 |
| 39 | 867.6 | 882.4 | +14.7 |
| 40 | 888.1 | 896.6 | +8.4 |
| 41 | 902.1 | 915.3 | +13.2 |
| 42 | 908.3 | 920.8 | +12.5 |
| 43 | 940.0 | 973.7 | +33.7 |
| 44 | 945.5 | 977.3 | +31.7 |
| 45 | 959.6 | 988.6 | +28.9 |
| 46 | 976.7 | 1010.5 | +33.8 |
| 47 | 984.0 | 1014.7 | +30.8 |
| 48 | 1016.6 | 1026.5 | +9.9 |
| 49 | 1051.4 | 1058.4 | +7.1 |
| 50 | 1062.8 | 1064.9 | +2.1 |
| 51 | 1073.4 | 1085.9 | +12.5 |
| 52 | 1106.5 | 1110.1 | +3.6 |
| 53 | 1138.3 | 1143.9 | +5.6 |
| 54 | 1160.8 | 1152.7 | -8.0 |
| 55 | 1184.6 | 1185.7 | +1.1 |
| 56 | 1197.7 | 1193.6 | -4.1 |
| 57 | 1200.3 | 1203.1 | +2.8 |
| 58 | 1212.4 | 1218.1 | +5.8 |
| 59 | 1238.9 | 1243.1 | +4.2 |
| 60 | 1262.1 | 1257.6 | -4.5 |
| 61 | 1275.8 | 1287.4 | +11.6 |
| 62 | 1285.7 | 1294.8 | +9.1 |
| 63 | 1306.7 | 1309.5 | +2.8 |
| 64 | 1345.9 | 1345.7 | -0.3 |
| 65 | 1361.9 | 1366.5 | +4.6 |
| 66 | 1381.7 | 1379.2 | -2.4 |
| 67 | 1401.1 | 1402.9 | +1.8 |
| 68 | 1409.8 | 1420.3 | +10.5 |
| 69 | 1436.7 | 1444.6 | +7.9 |
| 70 | 1445.7 | 1458.8 | +13.2 |
| 71 | 1454.6 | 1464.7 | +10.1 |
| 72 | 1456.3 | 1476.3 | +20.0 |
| 73 | 1478.3 | 1495.6 | +17.3 |
| 74 | 1503.8 | 1523.9 | +20.1 |
| 75 | 1515.2 | 1527.7 | +12.5 |
| 76 | 1517.6 | 1538.8 | +21.2 |
| 77 | 1529.2 | 1546.9 | +17.8 |
| 78 | 1549.8 | 1580.7 | +30.9 |
| 79 | 1567.5 | 1594.7 | +27.3 |
| 80 | 1612.8 | 1641.8 | +29.0 |
| 81 | 1625.0 | 1662.4 | +37.5 |
| 82 | 1650.3 | 1679.8 | +29.4 |
| 83 | 1660.5 | 1694.3 | +33.8 |
| 84 | 1671.2 | 1717.5 | +46.2 |
| 85 | 1685.2 | 1726.3 | +41.1 |
| 86 | 3038.2 | 3074.8 | +36.5 |
| 87 | 3087.0 | 3138.8 | +51.8 |
| 88 | 3126.6 | 3174.2 | +47.5 |
| 89 | 3172.7 | 3218.1 | +45.4 |
| 90 | 3175.2 | 3219.5 | +44.4 |
| 91 | 3177.1 | 3220.8 | +43.6 |
| 92 | 3179.5 | 3222.8 | +43.4 |
| 93 | 3189.2 | 3232.7 | +43.5 |
| 94 | 3192.8 | 3236.9 | +44.1 |
| 95 | 3196.2 | 3239.5 | +43.3 |
| 96 | 3200.8 | 3245.5 | +44.7 |
| 97 | 3206.0 | 3249.5 | +43.5 |
| 98 | 3215.6 | 3260.0 | +44.4 |
| 99 | 3229.4 | 3274.9 | +45.5 |
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, 2026-10-14 23:13:55 → 2026-10-15 04:41:45, 19669 s, peak 10.03 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest