aza-fluoranthene-2 C15H9N
P3_d2345d9fcf · SMILES c1cnc2c(c1)-c1cccc3cccc-2c13 · InChIKey XJWJTIKXJYAHBE-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
69 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 | 106.8 | 117.3 | +10.5 |
| 2 | 125.5 | 139.0 | +13.6 |
| 3 | 173.3 | 186.7 | +13.4 |
| 4 | 213.5 | 219.9 | +6.4 |
| 5 | 258.3 | 265.0 | +6.7 |
| 6 | 311.7 | 317.5 | +5.8 |
| 7 | 357.4 | 360.1 | +2.7 |
| 8 | 435.1 | 447.2 | +12.2 |
| 9 | 451.9 | 459.8 | +7.9 |
| 10 | 472.0 | 480.8 | +8.9 |
| 11 | 478.3 | 482.6 | +4.3 |
| 12 | 495.0 | 500.3 | +5.3 |
| 13 | 570.3 | 573.8 | +3.5 |
| 14 | 572.9 | 577.7 | +4.8 |
| 15 | 581.5 | 596.2 | +14.7 |
| 16 | 636.2 | 642.6 | +6.5 |
| 17 | 648.3 | 652.5 | +4.3 |
| 18 | 660.8 | 673.4 | +12.7 |
| 19 | 678.7 | 684.6 | +5.9 |
| 20 | 764.5 | 772.4 | +7.9 |
| 21 | 787.0 | 797.7 | +10.7 |
| 22 | 801.4 | 808.7 | +7.3 |
| 23 | 804.7 | 816.0 | +11.3 |
| 24 | 817.5 | 821.4 | +3.9 |
| 25 | 831.1 | 845.5 | +14.4 |
| 26 | 851.9 | 865.4 | +13.5 |
| 27 | 917.1 | 927.2 | +10.1 |
| 28 | 918.2 | 944.5 | +26.3 |
| 29 | 934.0 | 962.7 | +28.7 |
| 30 | 952.4 | 981.4 | +29.0 |
| 31 | 970.2 | 1000.3 | +30.1 |
| 32 | 977.4 | 1003.5 | +26.1 |
| 33 | 983.2 | 1009.5 | +26.3 |
| 34 | 996.2 | 1012.4 | +16.2 |
| 35 | 1044.7 | 1049.4 | +4.7 |
| 36 | 1067.8 | 1077.4 | +9.6 |
| 37 | 1072.6 | 1083.4 | +10.8 |
| 38 | 1113.0 | 1121.8 | +8.7 |
| 39 | 1147.8 | 1152.9 | +5.0 |
| 40 | 1171.5 | 1163.7 | -7.8 |
| 41 | 1190.9 | 1178.5 | -12.4 |
| 42 | 1215.8 | 1210.9 | -4.9 |
| 43 | 1239.8 | 1236.6 | -3.2 |
| 44 | 1259.6 | 1263.7 | +4.0 |
| 45 | 1301.0 | 1287.1 | -13.9 |
| 46 | 1319.9 | 1329.0 | +9.1 |
| 47 | 1353.2 | 1357.2 | +4.0 |
| 48 | 1401.7 | 1405.8 | +4.1 |
| 49 | 1415.7 | 1421.0 | +5.4 |
| 50 | 1427.1 | 1437.0 | +9.9 |
| 51 | 1468.4 | 1473.7 | +5.3 |
| 52 | 1481.7 | 1493.6 | +11.9 |
| 53 | 1490.9 | 1508.7 | +17.7 |
| 54 | 1523.2 | 1545.2 | +22.0 |
| 55 | 1540.2 | 1570.5 | +30.3 |
| 56 | 1615.9 | 1652.9 | +36.9 |
| 57 | 1645.5 | 1681.0 | +35.5 |
| 58 | 1653.8 | 1692.8 | +39.0 |
| 59 | 1662.7 | 1701.9 | +39.2 |
| 60 | 1677.7 | 1720.1 | +42.4 |
| 61 | 3174.4 | 3218.6 | +44.2 |
| 62 | 3181.2 | 3224.6 | +43.4 |
| 63 | 3183.0 | 3225.5 | +42.5 |
| 64 | 3188.1 | 3231.4 | +43.3 |
| 65 | 3191.0 | 3233.7 | +42.7 |
| 66 | 3198.0 | 3241.0 | +43.0 |
| 67 | 3205.1 | 3248.0 | +42.9 |
| 68 | 3211.8 | 3255.1 | +43.2 |
| 69 | 3214.5 | 3256.7 | +42.2 |
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, 2026-10-13 18:29:59 → 2026-10-13 20:21:45, 6706 s, peak 5.64 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest