fluoranthene+NH2 C16H11N
A2_7c950f1732 · SMILES Nc1ccc2c3c(cccc13)-c1ccccc1-2 · InChIKey VHGJAFIHUSTRGB-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 | 82.6 | 93.7 | +11.0 |
| 2 | 120.6 | 132.2 | +11.7 |
| 3 | 153.5 | 167.1 | +13.5 |
| 4 | 189.8 | 202.3 | +12.5 |
| 5 | 193.2 | 203.6 | +10.5 |
| 6 | 279.2 | 287.1 | +7.9 |
| 7 | 298.6 | 303.7 | +5.1 |
| 8 | 325.0 | 343.7 | +18.7 |
| 9 | 354.1 | 363.1 | +9.0 |
| 10 | 361.6 | 366.8 | +5.1 |
| 11 | 441.0 | 447.3 | +6.3 |
| 12 | 459.4 | 463.7 | +4.3 |
| 13 | 470.2 | 479.0 | +8.8 |
| 14 | 484.9 | 495.2 | +10.3 |
| 15 | 548.4 | 550.0 | +1.7 |
| 16 | 560.9 | 562.1 | +1.2 |
| 17 | 567.5 | 571.4 | +3.9 |
| 18 | 579.7 | 593.8 | +14.0 |
| 19 | 601.5 | 605.2 | +3.7 |
| 20 | 614.0 | 624.3 | +10.4 |
| 21 | 639.9 | 651.1 | +11.2 |
| 22 | 677.0 | 684.1 | +7.1 |
| 23 | 688.4 | 702.9 | +14.5 |
| 24 | 740.2 | 747.1 | +6.9 |
| 25 | 756.3 | 769.0 | +12.6 |
| 26 | 772.7 | 786.4 | +13.7 |
| 27 | 789.4 | 803.0 | +13.6 |
| 28 | 807.0 | 811.9 | +4.9 |
| 29 | 827.1 | 844.1 | +17.0 |
| 30 | 832.0 | 855.5 | +23.5 |
| 31 | 867.1 | 875.0 | +7.9 |
| 32 | 883.1 | 903.5 | +20.4 |
| 33 | 908.8 | 942.1 | +33.3 |
| 34 | 928.9 | 956.1 | +27.2 |
| 35 | 932.2 | 963.5 | +31.3 |
| 36 | 955.2 | 964.7 | +9.5 |
| 37 | 958.7 | 992.8 | +34.1 |
| 38 | 972.7 | 1007.3 | +34.6 |
| 39 | 1033.4 | 1042.3 | +8.9 |
| 40 | 1052.7 | 1062.5 | +9.9 |
| 41 | 1069.9 | 1077.6 | +7.7 |
| 42 | 1111.0 | 1121.6 | +10.6 |
| 43 | 1113.6 | 1123.5 | +10.0 |
| 44 | 1149.6 | 1145.1 | -4.4 |
| 45 | 1188.5 | 1186.9 | -1.6 |
| 46 | 1192.4 | 1193.0 | +0.7 |
| 47 | 1203.0 | 1202.6 | -0.3 |
| 48 | 1228.0 | 1227.3 | -0.7 |
| 49 | 1255.3 | 1254.6 | -0.7 |
| 50 | 1286.5 | 1288.6 | +2.0 |
| 51 | 1327.0 | 1327.7 | +0.7 |
| 52 | 1336.6 | 1345.4 | +8.8 |
| 53 | 1364.4 | 1357.5 | -7.0 |
| 54 | 1411.2 | 1406.0 | -5.1 |
| 55 | 1421.3 | 1431.6 | +10.3 |
| 56 | 1451.9 | 1456.3 | +4.4 |
| 57 | 1479.5 | 1491.3 | +11.8 |
| 58 | 1490.7 | 1503.5 | +12.8 |
| 59 | 1496.5 | 1512.2 | +15.8 |
| 60 | 1522.9 | 1547.6 | +24.7 |
| 61 | 1551.6 | 1582.2 | +30.6 |
| 62 | 1627.9 | 1660.4 | +32.5 |
| 63 | 1650.8 | 1678.5 | +27.7 |
| 64 | 1654.1 | 1690.7 | +36.7 |
| 65 | 1661.7 | 1704.9 | +43.2 |
| 66 | 1669.1 | 1710.0 | +40.9 |
| 67 | 1697.1 | 1717.4 | +20.3 |
| 68 | 3169.9 | 3214.3 | +44.4 |
| 69 | 3176.2 | 3219.8 | +43.6 |
| 70 | 3178.9 | 3222.2 | +43.3 |
| 71 | 3183.2 | 3227.1 | +43.9 |
| 72 | 3188.3 | 3232.2 | +43.8 |
| 73 | 3191.2 | 3234.3 | +43.1 |
| 74 | 3193.6 | 3236.4 | +42.9 |
| 75 | 3204.3 | 3246.4 | +42.2 |
| 76 | 3206.0 | 3249.6 | +43.6 |
| 77 | 3555.1 | 3603.1 | +48.0 |
| 78 | 3652.7 | 3702.3 | +49.6 |
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-2, 2026-10-03 12:44:19 → 2026-10-03 15:16:48, 9148 s, peak 6.65 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest