benzo[e]pyrene+NO2 C20H11NO2
P3_133d6c56a1 · SMILES O=[N+]([O-])c1ccc2c(c1)c1cccc3ccc4cccc2c4c31 · InChIKey KEOYJLZDKVXIRD-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 | 39.1 | 52.0 | +12.9 |
| 2 | 44.7 | 79.6 | +34.9 |
| 3 | 68.4 | 120.4 | +52.0 |
| 4 | 117.0 | 134.9 | +18.0 |
| 5 | 134.3 | 146.2 | +11.9 |
| 6 | 157.5 | 171.7 | +14.2 |
| 7 | 191.9 | 205.7 | +13.8 |
| 8 | 225.8 | 226.9 | +1.1 |
| 9 | 258.4 | 262.0 | +3.6 |
| 10 | 294.3 | 304.1 | +9.9 |
| 11 | 298.8 | 312.3 | +13.6 |
| 12 | 319.2 | 332.0 | +12.8 |
| 13 | 379.8 | 383.7 | +3.8 |
| 14 | 407.3 | 411.4 | +4.1 |
| 15 | 437.3 | 443.2 | +5.9 |
| 16 | 439.0 | 449.4 | +10.5 |
| 17 | 441.5 | 452.2 | +10.7 |
| 18 | 500.2 | 510.9 | +10.7 |
| 19 | 508.8 | 515.4 | +6.6 |
| 20 | 514.4 | 519.9 | +5.6 |
| 21 | 532.2 | 540.4 | +8.2 |
| 22 | 547.3 | 557.5 | +10.2 |
| 23 | 569.4 | 572.5 | +3.1 |
| 24 | 571.9 | 585.1 | +13.1 |
| 25 | 595.4 | 601.4 | +6.0 |
| 26 | 608.0 | 612.5 | +4.4 |
| 27 | 648.1 | 654.2 | +6.0 |
| 28 | 649.1 | 662.7 | +13.6 |
| 29 | 680.8 | 687.8 | +7.0 |
| 30 | 723.5 | 733.6 | +10.1 |
| 31 | 728.3 | 735.5 | +7.2 |
| 32 | 744.7 | 760.2 | +15.6 |
| 33 | 754.3 | 773.3 | +19.0 |
| 34 | 783.1 | 793.5 | +10.4 |
| 35 | 783.6 | 797.6 | +14.0 |
| 36 | 789.6 | 799.6 | +10.0 |
| 37 | 799.9 | 807.2 | +7.4 |
| 38 | 834.5 | 851.0 | +16.5 |
| 39 | 847.4 | 863.3 | +15.8 |
| 40 | 849.9 | 870.3 | +20.5 |
| 41 | 876.9 | 890.1 | +13.2 |
| 42 | 897.8 | 916.0 | +18.1 |
| 43 | 905.6 | 924.7 | +19.1 |
| 44 | 907.4 | 932.9 | +25.5 |
| 45 | 926.3 | 953.1 | +26.9 |
| 46 | 964.4 | 995.7 | +31.3 |
| 47 | 971.6 | 1001.1 | +29.6 |
| 48 | 975.5 | 1005.7 | +30.3 |
| 49 | 984.2 | 1008.4 | +24.1 |
| 50 | 994.8 | 1015.5 | +20.7 |
| 51 | 1015.3 | 1024.5 | +9.2 |
| 52 | 1098.3 | 1106.5 | +8.2 |
| 53 | 1101.8 | 1112.3 | +10.5 |
| 54 | 1116.4 | 1123.7 | +7.3 |
| 55 | 1134.8 | 1141.4 | +6.5 |
| 56 | 1159.8 | 1162.6 | +2.8 |
| 57 | 1184.4 | 1174.8 | -9.6 |
| 58 | 1187.3 | 1187.3 | -0.0 |
| 59 | 1224.5 | 1227.1 | +2.6 |
| 60 | 1230.4 | 1233.3 | +2.9 |
| 61 | 1251.3 | 1238.9 | -12.4 |
| 62 | 1270.8 | 1273.6 | +2.8 |
| 63 | 1293.8 | 1286.5 | -7.3 |
| 64 | 1296.5 | 1301.9 | +5.4 |
| 65 | 1343.6 | 1329.3 | -14.3 |
| 66 | 1346.3 | 1359.7 | +13.3 |
| 67 | 1362.2 | 1363.2 | +1.0 |
| 68 | 1383.9 | 1377.0 | -7.0 |
| 69 | 1394.2 | 1382.8 | -11.3 |
| 70 | 1399.3 | 1438.1 | +38.8 |
| 71 | 1425.6 | 1443.8 | +18.2 |
| 72 | 1448.3 | 1469.3 | +21.0 |
| 73 | 1471.8 | 1479.5 | +7.8 |
| 74 | 1484.5 | 1502.1 | +17.5 |
| 75 | 1504.2 | 1530.5 | +26.3 |
| 76 | 1518.2 | 1543.3 | +25.1 |
| 77 | 1551.1 | 1573.9 | +22.8 |
| 78 | 1565.7 | 1594.3 | +28.6 |
| 79 | 1607.9 | 1633.9 | +26.0 |
| 80 | 1635.2 | 1666.3 | +31.1 |
| 81 | 1637.7 | 1674.3 | +36.6 |
| 82 | 1647.1 | 1682.1 | +35.0 |
| 83 | 1655.3 | 1692.6 | +37.3 |
| 84 | 1672.5 | 1708.9 | +36.4 |
| 85 | 1682.2 | 1724.7 | +42.5 |
| 86 | 3180.6 | 3224.4 | +43.8 |
| 87 | 3185.8 | 3229.0 | +43.3 |
| 88 | 3186.5 | 3229.4 | +43.0 |
| 89 | 3200.5 | 3243.9 | +43.4 |
| 90 | 3203.1 | 3245.4 | +42.4 |
| 91 | 3203.9 | 3246.6 | +42.7 |
| 92 | 3220.8 | 3265.1 | +44.3 |
| 93 | 3224.9 | 3268.9 | +44.0 |
| 94 | 3241.0 | 3286.3 | +45.3 |
| 95 | 3255.9 | 3299.1 | +43.2 |
| 96 | 3271.6 | 3317.4 | +45.9 |
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, 2026-10-10 12:06:27 → 2026-10-10 18:09:37, 21789 s, peak 10.98 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest