aza-pyrene-2+NO2 C15H8N2O2
P3_18cdc67ba4 · SMILES O=[N+]([O-])c1ccc2ccc3ccnc4ccc1c2c34 · InChIKey DRNRZURNOHOGJY-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
75 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 | 51.8 | 80.8 | +29.0 |
| 2 | 64.9 | 116.2 | +51.2 |
| 3 | 110.2 | 127.8 | +17.6 |
| 4 | 180.9 | 197.9 | +16.9 |
| 5 | 198.8 | 208.2 | +9.5 |
| 6 | 221.2 | 228.4 | +7.3 |
| 7 | 269.4 | 279.7 | +10.3 |
| 8 | 282.1 | 296.5 | +14.4 |
| 9 | 314.4 | 320.2 | +5.8 |
| 10 | 363.3 | 376.2 | +12.9 |
| 11 | 412.5 | 426.9 | +14.3 |
| 12 | 422.3 | 427.5 | +5.2 |
| 13 | 466.1 | 474.7 | +8.6 |
| 14 | 491.3 | 499.2 | +8.0 |
| 15 | 509.1 | 517.0 | +7.8 |
| 16 | 518.8 | 524.6 | +5.8 |
| 17 | 522.4 | 532.0 | +9.6 |
| 18 | 555.6 | 563.2 | +7.7 |
| 19 | 581.4 | 591.3 | +9.9 |
| 20 | 589.5 | 599.7 | +10.2 |
| 21 | 617.8 | 629.1 | +11.3 |
| 22 | 647.1 | 656.8 | +9.6 |
| 23 | 701.3 | 714.9 | +13.6 |
| 24 | 716.3 | 720.7 | +4.5 |
| 25 | 732.7 | 745.2 | +12.5 |
| 26 | 752.0 | 764.9 | +12.9 |
| 27 | 771.0 | 786.0 | +15.0 |
| 28 | 812.0 | 824.6 | +12.6 |
| 29 | 815.9 | 830.6 | +14.7 |
| 30 | 827.8 | 841.8 | +14.0 |
| 31 | 842.1 | 853.2 | +11.1 |
| 32 | 851.4 | 865.0 | +13.5 |
| 33 | 868.4 | 883.0 | +14.7 |
| 34 | 886.4 | 903.0 | +16.6 |
| 35 | 905.0 | 919.0 | +13.9 |
| 36 | 970.8 | 993.6 | +22.8 |
| 37 | 981.9 | 1002.2 | +20.3 |
| 38 | 989.4 | 1006.6 | +17.3 |
| 39 | 994.5 | 1021.8 | +27.3 |
| 40 | 1007.9 | 1034.0 | +26.1 |
| 41 | 1057.9 | 1067.9 | +10.0 |
| 42 | 1121.7 | 1129.9 | +8.2 |
| 43 | 1141.6 | 1149.7 | +8.1 |
| 44 | 1177.7 | 1160.0 | -17.7 |
| 45 | 1183.5 | 1181.4 | -2.1 |
| 46 | 1199.8 | 1205.0 | +5.2 |
| 47 | 1219.2 | 1226.7 | +7.5 |
| 48 | 1263.9 | 1265.7 | +1.8 |
| 49 | 1275.0 | 1282.3 | +7.3 |
| 50 | 1291.1 | 1300.2 | +9.0 |
| 51 | 1328.1 | 1303.3 | -24.8 |
| 52 | 1350.3 | 1359.1 | +8.8 |
| 53 | 1382.1 | 1385.3 | +3.3 |
| 54 | 1401.3 | 1426.0 | +24.7 |
| 55 | 1421.3 | 1437.8 | +16.5 |
| 56 | 1430.0 | 1448.1 | +18.1 |
| 57 | 1457.5 | 1469.3 | +11.8 |
| 58 | 1463.9 | 1485.5 | +21.6 |
| 59 | 1494.9 | 1520.7 | +25.8 |
| 60 | 1528.0 | 1561.2 | +33.2 |
| 61 | 1541.3 | 1569.8 | +28.5 |
| 62 | 1585.6 | 1612.1 | +26.5 |
| 63 | 1610.2 | 1643.1 | +32.9 |
| 64 | 1636.1 | 1671.9 | +35.8 |
| 65 | 1645.4 | 1682.7 | +37.3 |
| 66 | 1658.6 | 1688.5 | +29.9 |
| 67 | 1681.4 | 1728.3 | +46.9 |
| 68 | 3175.2 | 3218.0 | +42.8 |
| 69 | 3187.1 | 3230.2 | +43.1 |
| 70 | 3201.0 | 3243.6 | +42.7 |
| 71 | 3202.6 | 3245.9 | +43.3 |
| 72 | 3205.5 | 3249.9 | +44.4 |
| 73 | 3219.3 | 3261.8 | +42.5 |
| 74 | 3253.0 | 3295.5 | +42.5 |
| 75 | 3276.7 | 3322.4 | +45.7 |
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, 2026-10-15 22:49:37 → 2026-10-16 01:50:27, 10850 s, peak 7.3 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest