benzo[e]pyrene+CN C21H11N
P3_0ba2b29988 · SMILES N#Cc1ccc2c3ccccc3c3cccc4ccc1c2c43 · InChIKey WXXKYCNPUQMZKB-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
93 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 | 47.3 | 59.2 | +11.8 |
| 2 | 61.4 | 77.8 | +16.4 |
| 3 | 84.2 | 103.8 | +19.6 |
| 4 | 121.6 | 140.2 | +18.6 |
| 5 | 139.6 | 153.2 | +13.6 |
| 6 | 184.8 | 200.1 | +15.3 |
| 7 | 228.8 | 231.7 | +2.9 |
| 8 | 250.8 | 257.0 | +6.2 |
| 9 | 285.8 | 295.9 | +10.1 |
| 10 | 302.6 | 315.8 | +13.2 |
| 11 | 331.3 | 336.2 | +4.9 |
| 12 | 363.1 | 368.7 | +5.6 |
| 13 | 386.0 | 392.5 | +6.5 |
| 14 | 421.9 | 436.8 | +14.9 |
| 15 | 434.9 | 439.8 | +4.9 |
| 16 | 436.5 | 447.8 | +11.3 |
| 17 | 491.1 | 503.1 | +12.1 |
| 18 | 500.7 | 509.8 | +9.1 |
| 19 | 522.4 | 534.5 | +12.1 |
| 20 | 532.7 | 536.8 | +4.2 |
| 21 | 539.2 | 551.1 | +11.9 |
| 22 | 559.6 | 564.6 | +5.0 |
| 23 | 587.1 | 592.7 | +5.6 |
| 24 | 596.3 | 599.6 | +3.4 |
| 25 | 630.2 | 641.0 | +10.8 |
| 26 | 632.8 | 643.1 | +10.3 |
| 27 | 661.4 | 666.5 | +5.1 |
| 28 | 663.3 | 676.6 | +13.3 |
| 29 | 685.9 | 692.0 | +6.0 |
| 30 | 731.1 | 737.8 | +6.6 |
| 31 | 732.7 | 743.7 | +11.1 |
| 32 | 751.7 | 766.7 | +15.0 |
| 33 | 772.6 | 785.5 | +12.9 |
| 34 | 786.8 | 795.6 | +8.8 |
| 35 | 789.3 | 801.0 | +11.7 |
| 36 | 826.6 | 844.4 | +17.8 |
| 37 | 838.4 | 858.1 | +19.8 |
| 38 | 854.2 | 868.3 | +14.1 |
| 39 | 868.9 | 891.1 | +22.3 |
| 40 | 883.9 | 893.5 | +9.6 |
| 41 | 904.4 | 917.1 | +12.7 |
| 42 | 908.2 | 931.1 | +22.9 |
| 43 | 934.5 | 969.6 | +35.0 |
| 44 | 953.4 | 971.9 | +18.4 |
| 45 | 963.1 | 986.5 | +23.4 |
| 46 | 970.2 | 1004.4 | +34.3 |
| 47 | 982.8 | 1013.8 | +30.9 |
| 48 | 991.0 | 1018.4 | +27.4 |
| 49 | 1068.2 | 1077.8 | +9.6 |
| 50 | 1080.2 | 1086.8 | +6.7 |
| 51 | 1105.0 | 1115.9 | +10.9 |
| 52 | 1115.6 | 1125.4 | +9.8 |
| 53 | 1141.8 | 1144.2 | +2.5 |
| 54 | 1181.9 | 1176.6 | -5.3 |
| 55 | 1200.2 | 1193.5 | -6.7 |
| 56 | 1203.2 | 1198.9 | -4.3 |
| 57 | 1234.5 | 1235.8 | +1.3 |
| 58 | 1238.4 | 1240.6 | +2.1 |
| 59 | 1257.5 | 1248.4 | -9.1 |
| 60 | 1273.1 | 1279.9 | +6.8 |
| 61 | 1287.4 | 1287.6 | +0.3 |
| 62 | 1299.2 | 1302.5 | +3.3 |
| 63 | 1338.1 | 1317.2 | -20.9 |
| 64 | 1353.7 | 1364.7 | +11.0 |
| 65 | 1362.7 | 1366.9 | +4.2 |
| 66 | 1375.5 | 1376.2 | +0.7 |
| 67 | 1397.9 | 1385.6 | -12.3 |
| 68 | 1421.3 | 1437.8 | +16.5 |
| 69 | 1448.0 | 1463.5 | +15.5 |
| 70 | 1463.5 | 1477.3 | +13.8 |
| 71 | 1481.7 | 1500.5 | +18.9 |
| 72 | 1517.5 | 1539.3 | +21.9 |
| 73 | 1522.8 | 1545.5 | +22.8 |
| 74 | 1552.1 | 1576.5 | +24.4 |
| 75 | 1570.5 | 1599.5 | +28.9 |
| 76 | 1609.0 | 1638.6 | +29.6 |
| 77 | 1629.8 | 1664.4 | +34.5 |
| 78 | 1636.6 | 1677.2 | +40.6 |
| 79 | 1650.9 | 1684.9 | +34.0 |
| 80 | 1666.6 | 1706.4 | +39.8 |
| 81 | 1679.5 | 1720.6 | +41.1 |
| 82 | 2333.7 | 2374.8 | +41.1 |
| 83 | 3185.8 | 3229.5 | +43.7 |
| 84 | 3189.6 | 3232.4 | +42.9 |
| 85 | 3190.2 | 3232.9 | +42.7 |
| 86 | 3202.7 | 3245.9 | +43.2 |
| 87 | 3205.3 | 3248.3 | +43.0 |
| 88 | 3212.2 | 3254.9 | +42.8 |
| 89 | 3213.1 | 3256.3 | +43.2 |
| 90 | 3218.9 | 3263.3 | +44.4 |
| 91 | 3223.8 | 3268.0 | +44.2 |
| 92 | 3236.6 | 3283.1 | +46.5 |
| 93 | 3243.4 | 3290.1 | +46.7 |
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, 2026-10-09 22:21:22 → 2026-10-10 03:47:33, 19570 s, peak 10.37 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest