pyrene+NO2+ C16H9NO2
P3c_35c01ca552 · SMILES O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34 · InChIKey ALRLPDGCPYIVHP-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
78 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 | 54.8 | 80.5 | +25.7 |
| 2 | 65.7 | 113.4 | +47.7 |
| 3 | 108.4 | 126.4 | +18.0 |
| 4 | 170.8 | 186.2 | +15.4 |
| 5 | 187.1 | 196.4 | +9.4 |
| 6 | 211.8 | 220.7 | +8.9 |
| 7 | 258.7 | 264.9 | +6.2 |
| 8 | 267.4 | 282.1 | +14.7 |
| 9 | 302.8 | 307.7 | +4.9 |
| 10 | 358.1 | 369.7 | +11.6 |
| 11 | 399.7 | 408.9 | +9.2 |
| 12 | 420.0 | 422.3 | +2.3 |
| 13 | 451.1 | 459.6 | +8.6 |
| 14 | 473.3 | 479.3 | +6.0 |
| 15 | 483.7 | 493.5 | +9.8 |
| 16 | 497.5 | 504.1 | +6.6 |
| 17 | 512.5 | 515.1 | +2.6 |
| 18 | 534.1 | 541.1 | +7.0 |
| 19 | 543.3 | 547.4 | +4.1 |
| 20 | 580.4 | 585.2 | +4.9 |
| 21 | 615.0 | 623.2 | +8.1 |
| 22 | 641.6 | 649.1 | +7.5 |
| 23 | 677.4 | 686.1 | +8.7 |
| 24 | 694.3 | 698.8 | +4.6 |
| 25 | 707.0 | 715.2 | +8.2 |
| 26 | 744.8 | 755.9 | +11.1 |
| 27 | 769.3 | 778.1 | +8.8 |
| 28 | 776.5 | 786.1 | +9.6 |
| 29 | 807.9 | 819.1 | +11.2 |
| 30 | 819.2 | 826.9 | +7.7 |
| 31 | 830.4 | 834.6 | +4.2 |
| 32 | 838.9 | 848.6 | +9.7 |
| 33 | 872.6 | 885.6 | +13.0 |
| 34 | 886.3 | 897.7 | +11.4 |
| 35 | 890.8 | 905.0 | +14.2 |
| 36 | 958.9 | 979.9 | +21.0 |
| 37 | 984.0 | 1000.9 | +16.9 |
| 38 | 997.7 | 1007.7 | +10.0 |
| 39 | 1000.6 | 1023.3 | +22.6 |
| 40 | 1005.2 | 1032.9 | +27.7 |
| 41 | 1016.6 | 1039.1 | +22.5 |
| 42 | 1060.2 | 1074.2 | +14.1 |
| 43 | 1124.1 | 1133.2 | +9.1 |
| 44 | 1147.3 | 1148.0 | +0.7 |
| 45 | 1178.2 | 1174.7 | -3.5 |
| 46 | 1187.8 | 1194.0 | +6.3 |
| 47 | 1200.9 | 1207.7 | +6.8 |
| 48 | 1215.0 | 1220.7 | +5.6 |
| 49 | 1231.5 | 1235.0 | +3.5 |
| 50 | 1250.8 | 1255.6 | +4.8 |
| 51 | 1266.5 | 1266.1 | -0.4 |
| 52 | 1277.5 | 1284.3 | +6.8 |
| 53 | 1367.9 | 1338.0 | -29.8 |
| 54 | 1375.8 | 1358.4 | -17.3 |
| 55 | 1389.6 | 1383.7 | -6.0 |
| 56 | 1393.1 | 1435.0 | +41.9 |
| 57 | 1426.0 | 1436.8 | +10.8 |
| 58 | 1441.6 | 1447.9 | +6.3 |
| 59 | 1464.1 | 1459.5 | -4.6 |
| 60 | 1473.1 | 1474.9 | +1.8 |
| 61 | 1479.3 | 1486.0 | +6.7 |
| 62 | 1525.0 | 1547.5 | +22.5 |
| 63 | 1531.4 | 1551.0 | +19.6 |
| 64 | 1567.3 | 1586.1 | +18.8 |
| 65 | 1590.8 | 1606.0 | +15.2 |
| 66 | 1592.6 | 1608.4 | +15.9 |
| 67 | 1600.3 | 1630.8 | +30.5 |
| 68 | 1651.2 | 1684.3 | +33.1 |
| 69 | 1666.9 | 1712.7 | +45.9 |
| 70 | 3209.7 | 3250.8 | +41.1 |
| 71 | 3210.9 | 3251.1 | +40.2 |
| 72 | 3213.2 | 3254.2 | +40.9 |
| 73 | 3216.1 | 3256.0 | +39.9 |
| 74 | 3218.7 | 3258.9 | +40.2 |
| 75 | 3222.9 | 3263.0 | +40.1 |
| 76 | 3236.2 | 3275.4 | +39.2 |
| 77 | 3251.0 | 3290.9 | +39.8 |
| 78 | 3267.6 | 3310.4 | +42.8 |
Provenance
- Releases: none yet
- Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
- Run: ubuntu-32gb-hel1-2, 2026-10-12 22:30:38 → 2026-10-13 04:19:57, 20958 s, peak 7.57 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest