aza-fluoranthene-5+NO2 C15H8N2O2
P3_03110e06c6 · SMILES O=[N+]([O-])c1cccc2c1-c1cccc3nccc-2c13 · InChIKey OZZFASZFBWLWCX-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 | 42.3 | 71.8 | +29.6 |
| 2 | 59.1 | 114.9 | +55.8 |
| 3 | 104.5 | 125.3 | +20.8 |
| 4 | 169.2 | 185.2 | +16.0 |
| 5 | 178.4 | 192.6 | +14.2 |
| 6 | 187.5 | 201.2 | +13.7 |
| 7 | 249.2 | 259.7 | +10.5 |
| 8 | 259.0 | 267.7 | +8.7 |
| 9 | 304.7 | 312.7 | +8.0 |
| 10 | 350.8 | 354.9 | +4.2 |
| 11 | 372.6 | 382.6 | +10.1 |
| 12 | 450.6 | 459.4 | +8.9 |
| 13 | 452.6 | 462.8 | +10.2 |
| 14 | 470.6 | 484.6 | +14.0 |
| 15 | 494.7 | 505.0 | +10.3 |
| 16 | 524.0 | 530.4 | +6.4 |
| 17 | 547.9 | 556.7 | +8.9 |
| 18 | 575.9 | 587.8 | +11.9 |
| 19 | 586.7 | 590.2 | +3.5 |
| 20 | 614.8 | 621.1 | +6.3 |
| 21 | 627.3 | 629.5 | +2.2 |
| 22 | 652.0 | 664.7 | +12.7 |
| 23 | 670.4 | 681.9 | +11.5 |
| 24 | 738.7 | 749.8 | +11.1 |
| 25 | 753.6 | 772.5 | +18.9 |
| 26 | 764.6 | 777.8 | +13.2 |
| 27 | 779.3 | 787.3 | +8.1 |
| 28 | 792.9 | 804.8 | +11.9 |
| 29 | 832.6 | 842.2 | +9.5 |
| 30 | 836.6 | 852.0 | +15.5 |
| 31 | 847.8 | 863.3 | +15.5 |
| 32 | 867.5 | 882.9 | +15.4 |
| 33 | 873.3 | 893.1 | +19.8 |
| 34 | 941.5 | 959.2 | +17.7 |
| 35 | 948.0 | 963.4 | +15.4 |
| 36 | 953.2 | 977.4 | +24.2 |
| 37 | 978.2 | 1011.1 | +32.9 |
| 38 | 983.4 | 1018.2 | +34.8 |
| 39 | 997.9 | 1020.1 | +22.2 |
| 40 | 1006.6 | 1026.6 | +20.0 |
| 41 | 1053.7 | 1054.8 | +1.1 |
| 42 | 1073.6 | 1084.4 | +10.8 |
| 43 | 1095.4 | 1104.5 | +9.1 |
| 44 | 1135.6 | 1143.8 | +8.3 |
| 45 | 1167.4 | 1174.4 | +7.0 |
| 46 | 1189.1 | 1182.9 | -6.2 |
| 47 | 1196.6 | 1197.5 | +0.9 |
| 48 | 1233.9 | 1237.4 | +3.5 |
| 49 | 1270.1 | 1270.9 | +0.8 |
| 50 | 1284.4 | 1289.9 | +5.5 |
| 51 | 1295.0 | 1300.2 | +5.2 |
| 52 | 1351.0 | 1350.6 | -0.4 |
| 53 | 1377.2 | 1375.5 | -1.7 |
| 54 | 1394.2 | 1427.0 | +32.8 |
| 55 | 1423.9 | 1441.5 | +17.7 |
| 56 | 1438.9 | 1449.8 | +10.9 |
| 57 | 1448.8 | 1462.2 | +13.5 |
| 58 | 1470.0 | 1483.1 | +13.1 |
| 59 | 1491.4 | 1507.1 | +15.7 |
| 60 | 1517.5 | 1541.9 | +24.5 |
| 61 | 1530.3 | 1564.7 | +34.5 |
| 62 | 1608.2 | 1640.9 | +32.8 |
| 63 | 1629.6 | 1659.6 | +30.0 |
| 64 | 1641.1 | 1677.2 | +36.1 |
| 65 | 1651.2 | 1680.0 | +28.8 |
| 66 | 1663.3 | 1703.6 | +40.3 |
| 67 | 1671.9 | 1713.5 | +41.6 |
| 68 | 3166.9 | 3210.1 | +43.2 |
| 69 | 3196.7 | 3238.9 | +42.2 |
| 70 | 3197.8 | 3240.3 | +42.5 |
| 71 | 3205.3 | 3248.1 | +42.8 |
| 72 | 3216.9 | 3259.5 | +42.5 |
| 73 | 3219.2 | 3261.8 | +42.7 |
| 74 | 3251.6 | 3294.4 | +42.8 |
| 75 | 3276.9 | 3321.2 | +44.3 |
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, 2026-10-14 03:57:57 → 2026-10-14 06:55:36, 10658 s, peak 7.33 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest