aza-fluoranthene-2+CHO C16H9NO
P3_4319d1234e · SMILES O=Cc1ccnc2c1-c1cccc3cccc-2c13 · InChIKey YKWGVPQBMDIVBG-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 | 63.1 | 74.2 | +11.1 |
| 2 | 100.0 | 119.5 | +19.4 |
| 3 | 137.2 | 159.4 | +22.3 |
| 4 | 175.9 | 188.2 | +12.3 |
| 5 | 181.5 | 189.7 | +8.1 |
| 6 | 224.4 | 229.8 | +5.4 |
| 7 | 230.5 | 237.3 | +6.8 |
| 8 | 279.0 | 285.4 | +6.4 |
| 9 | 324.0 | 329.0 | +5.0 |
| 10 | 346.9 | 350.1 | +3.2 |
| 11 | 436.2 | 450.0 | +13.8 |
| 12 | 448.6 | 453.3 | +4.7 |
| 13 | 473.4 | 481.9 | +8.5 |
| 14 | 476.6 | 482.5 | +5.9 |
| 15 | 518.9 | 523.6 | +4.7 |
| 16 | 534.0 | 545.3 | +11.2 |
| 17 | 567.0 | 569.5 | +2.5 |
| 18 | 582.8 | 587.3 | +4.5 |
| 19 | 587.7 | 601.9 | +14.2 |
| 20 | 644.4 | 652.8 | +8.4 |
| 21 | 654.3 | 660.3 | +5.9 |
| 22 | 659.7 | 672.1 | +12.5 |
| 23 | 674.9 | 680.9 | +6.0 |
| 24 | 770.7 | 779.0 | +8.3 |
| 25 | 795.6 | 806.5 | +10.9 |
| 26 | 801.8 | 809.8 | +8.0 |
| 27 | 817.4 | 821.1 | +3.7 |
| 28 | 826.3 | 841.4 | +15.1 |
| 29 | 839.7 | 855.8 | +16.1 |
| 30 | 855.5 | 868.8 | +13.3 |
| 31 | 867.7 | 877.3 | +9.6 |
| 32 | 934.4 | 963.5 | +29.1 |
| 33 | 953.5 | 975.5 | +22.0 |
| 34 | 964.9 | 976.5 | +11.6 |
| 35 | 966.5 | 1002.2 | +35.7 |
| 36 | 980.8 | 1010.9 | +30.1 |
| 37 | 999.9 | 1026.3 | +26.3 |
| 38 | 1023.7 | 1034.8 | +11.2 |
| 39 | 1027.7 | 1045.3 | +17.5 |
| 40 | 1068.3 | 1072.4 | +4.1 |
| 41 | 1073.2 | 1083.9 | +10.6 |
| 42 | 1101.8 | 1113.0 | +11.2 |
| 43 | 1157.8 | 1156.0 | -1.8 |
| 44 | 1180.4 | 1165.3 | -15.1 |
| 45 | 1206.2 | 1202.2 | -4.1 |
| 46 | 1218.6 | 1224.1 | +5.5 |
| 47 | 1243.3 | 1248.3 | +5.0 |
| 48 | 1261.0 | 1268.0 | +7.0 |
| 49 | 1282.4 | 1285.2 | +2.9 |
| 50 | 1306.8 | 1296.1 | -10.7 |
| 51 | 1339.8 | 1350.3 | +10.5 |
| 52 | 1378.1 | 1394.5 | +16.4 |
| 53 | 1408.9 | 1408.8 | -0.1 |
| 54 | 1419.1 | 1424.8 | +5.6 |
| 55 | 1458.2 | 1464.6 | +6.4 |
| 56 | 1469.7 | 1473.7 | +4.0 |
| 57 | 1479.9 | 1491.4 | +11.5 |
| 58 | 1494.3 | 1515.1 | +20.7 |
| 59 | 1522.9 | 1545.4 | +22.5 |
| 60 | 1541.6 | 1570.3 | +28.7 |
| 61 | 1602.7 | 1652.0 | +49.3 |
| 62 | 1620.2 | 1662.8 | +42.6 |
| 63 | 1646.7 | 1677.3 | +30.6 |
| 64 | 1654.0 | 1694.4 | +40.4 |
| 65 | 1678.2 | 1720.2 | +42.0 |
| 66 | 1797.2 | 1833.1 | +35.9 |
| 67 | 2919.5 | 2971.1 | +51.5 |
| 68 | 3180.9 | 3224.7 | +43.8 |
| 69 | 3183.5 | 3226.9 | +43.4 |
| 70 | 3185.7 | 3228.1 | +42.4 |
| 71 | 3199.0 | 3242.4 | +43.4 |
| 72 | 3200.5 | 3243.7 | +43.2 |
| 73 | 3202.8 | 3245.2 | +42.4 |
| 74 | 3215.7 | 3257.2 | +41.5 |
| 75 | 3262.3 | 3305.3 | +43.0 |
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, 2026-10-12 09:43:33 → 2026-10-12 12:19:04, 9330 s, peak 6.9 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest