benzo[e]pyrene+ethynyl C22H12
P3_2aa4adcc95 · SMILES C#Cc1ccc2ccc3cccc4c5ccccc5c1c2c34 · InChIKey KPZXSKMWWZXJQJ-UHFFFAOYSA-N
Cheap level done imaginary mode, second route pending
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 | -28.4 | 7.2 | +35.6 |
| 2 | 52.7 | 65.1 | +12.4 |
| 3 | 81.4 | 95.0 | +13.6 |
| 4 | 131.6 | 144.4 | +12.8 |
| 5 | 176.8 | 188.3 | +11.5 |
| 6 | 179.1 | 194.0 | +14.9 |
| 7 | 252.4 | 264.0 | +11.6 |
| 8 | 259.1 | 268.1 | +9.1 |
| 9 | 281.4 | 290.6 | +9.2 |
| 10 | 291.2 | 300.3 | +9.1 |
| 11 | 326.5 | 329.0 | +2.5 |
| 12 | 354.6 | 365.0 | +10.4 |
| 13 | 395.7 | 399.5 | +3.8 |
| 14 | 422.3 | 435.9 | +13.6 |
| 15 | 434.4 | 439.5 | +5.0 |
| 16 | 437.6 | 441.4 | +3.8 |
| 17 | 459.0 | 463.8 | +4.8 |
| 18 | 460.8 | 472.6 | +11.8 |
| 19 | 509.6 | 518.1 | +8.5 |
| 20 | 532.1 | 546.8 | +14.6 |
| 21 | 537.5 | 551.5 | +14.0 |
| 22 | 556.1 | 562.8 | +6.8 |
| 23 | 558.8 | 594.6 | +35.8 |
| 24 | 589.4 | 609.5 | +20.1 |
| 25 | 601.4 | 628.0 | +26.6 |
| 26 | 623.8 | 640.2 | +16.5 |
| 27 | 628.8 | 643.4 | +14.6 |
| 28 | 638.2 | 663.6 | +25.4 |
| 29 | 664.0 | 678.4 | +14.4 |
| 30 | 670.6 | 679.5 | +8.9 |
| 31 | 705.0 | 711.8 | +6.8 |
| 32 | 728.1 | 742.6 | +14.6 |
| 33 | 748.0 | 754.1 | +6.1 |
| 34 | 755.8 | 769.4 | +13.7 |
| 35 | 775.0 | 789.0 | +14.0 |
| 36 | 780.5 | 792.5 | +12.0 |
| 37 | 786.1 | 799.5 | +13.4 |
| 38 | 807.7 | 829.9 | +22.2 |
| 39 | 837.0 | 854.1 | +17.1 |
| 40 | 846.5 | 855.3 | +8.8 |
| 41 | 860.4 | 880.9 | +20.5 |
| 42 | 866.7 | 886.3 | +19.6 |
| 43 | 898.3 | 928.7 | +30.3 |
| 44 | 921.8 | 931.1 | +9.4 |
| 45 | 939.6 | 970.4 | +30.8 |
| 46 | 957.7 | 971.7 | +14.0 |
| 47 | 962.3 | 987.8 | +25.5 |
| 48 | 965.6 | 996.6 | +31.0 |
| 49 | 978.7 | 1015.4 | +36.7 |
| 50 | 982.1 | 1016.7 | +34.6 |
| 51 | 1058.3 | 1069.1 | +10.8 |
| 52 | 1085.8 | 1092.6 | +6.8 |
| 53 | 1108.4 | 1118.4 | +10.0 |
| 54 | 1120.6 | 1129.8 | +9.2 |
| 55 | 1152.4 | 1160.3 | +7.9 |
| 56 | 1186.0 | 1167.6 | -18.4 |
| 57 | 1191.5 | 1192.7 | +1.2 |
| 58 | 1211.3 | 1211.0 | -0.3 |
| 59 | 1212.3 | 1216.0 | +3.7 |
| 60 | 1234.8 | 1240.5 | +5.7 |
| 61 | 1254.0 | 1250.0 | -4.0 |
| 62 | 1260.0 | 1268.1 | +8.1 |
| 63 | 1276.3 | 1280.5 | +4.3 |
| 64 | 1303.3 | 1298.8 | -4.4 |
| 65 | 1326.8 | 1322.3 | -4.5 |
| 66 | 1340.2 | 1339.9 | -0.3 |
| 67 | 1357.9 | 1364.9 | +7.0 |
| 68 | 1372.3 | 1375.3 | +2.9 |
| 69 | 1392.5 | 1380.5 | -11.9 |
| 70 | 1417.6 | 1437.6 | +20.0 |
| 71 | 1443.9 | 1463.5 | +19.6 |
| 72 | 1463.2 | 1483.8 | +20.7 |
| 73 | 1474.4 | 1485.8 | +11.5 |
| 74 | 1518.4 | 1537.5 | +19.2 |
| 75 | 1522.3 | 1546.2 | +23.9 |
| 76 | 1546.7 | 1571.9 | +25.2 |
| 77 | 1561.8 | 1588.3 | +26.4 |
| 78 | 1600.6 | 1633.2 | +32.7 |
| 79 | 1626.6 | 1659.3 | +32.7 |
| 80 | 1645.7 | 1683.3 | +37.5 |
| 81 | 1656.1 | 1694.1 | +38.0 |
| 82 | 1667.9 | 1706.9 | +39.0 |
| 83 | 1684.1 | 1722.3 | +38.2 |
| 84 | 2199.0 | 2237.4 | +38.4 |
| 85 | 3179.1 | 3223.3 | +44.2 |
| 86 | 3184.0 | 3227.2 | +43.2 |
| 87 | 3186.9 | 3229.9 | +43.1 |
| 88 | 3191.2 | 3234.8 | +43.6 |
| 89 | 3198.4 | 3242.0 | +43.7 |
| 90 | 3201.7 | 3244.8 | +43.0 |
| 91 | 3204.1 | 3246.8 | +42.8 |
| 92 | 3218.9 | 3262.0 | +43.0 |
| 93 | 3222.4 | 3267.4 | +45.0 |
| 94 | 3242.7 | 3290.2 | +47.6 |
| 95 | 3301.7 | 3350.9 | +49.3 |
| 96 | 3491.3 | 3526.2 | +34.8 |
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 11:10:47 → 2026-10-16 16:49:11, 20303 s, peak 10.66 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest