fluoranthene+NH2 C16H11N
A2_06222c33e3 · SMILES Nc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey JWVIPHYUPQJQSW-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
51 infrared-active bands (500–3500 cm⁻¹); the strongest at 1697 cm⁻¹ (5.9 µm), 180 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
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; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 96.0 | 0.31 | 106.5 | +10.5 |
| 2 | 112.2 | 4.33 | 126.6 | +14.4 |
| 3 | 125.5 | 1.13 | 135.4 | +9.9 |
| 4 | 185.9 | 0.32 | 190.3 | +4.3 |
| 5 | 219.7 | 0.69 | 228.8 | +9.1 |
| 6 | 297.3 | 1.08 | 301.8 | +4.4 |
| 7 | 303.2 | 1.58 | 308.1 | +4.9 |
| 8 | 339.4 | 4.46 | 348.7 | +9.3 |
| 9 | 351.1 | 16.28 | 368.1 | +17.0 |
| 10 | 386.0 | 0.17 | 390.2 | +4.2 |
| 11 | 440.4 | 0.13 | 450.1 | +9.6 |
| 12 | 445.1 | 0.61 | 452.4 | +7.3 |
| 13 | 465.2 | 7.45 | 470.7 | +5.6 |
| 14 | 491.4 | 2.43 | 494.0 | +2.6 |
| 15 | 533.3 | 73.38 | 543.4 | +10.0 |
| 16 | 545.5 | 1.46 | 553.0 | +7.5 |
| 17 | 570.6 | 131.18 | 576.9 | +6.2 |
| 18 | 580.8 | 11.39 | 589.4 | +8.6 |
| 19 | 593.0 | 171.99 | 603.1 | +10.1 |
| 20 | 625.2 | 10.99 | 630.1 | +4.9 |
| 21 | 634.8 | 0.25 | 638.9 | +4.0 |
| 22 | 681.5 | 9.13 | 692.1 | +10.6 |
| 23 | 689.6 | 2.78 | 697.3 | +7.7 |
| 24 | 740.3 | 5.11 | 744.9 | +4.6 |
| 25 | 755.8 | 17.45 | 768.3 | +12.6 |
| 26 | 767.8 | 29.63 | 778.0 | +10.2 |
| 27 | 773.2 | 5.14 | 780.9 | +7.7 |
| 28 | 795.1 | 0.07 | 808.2 | +13.0 |
| 29 | 807.1 | 35.92 | 821.8 | +14.7 |
| 30 | 838.3 | 29.41 | 852.3 | +14.0 |
| 31 | 875.7 | 0.56 | 897.9 | +22.2 |
| 32 | 907.9 | 0.30 | 915.7 | +7.9 |
| 33 | 914.8 | 0.13 | 945.2 | +30.4 |
| 34 | 925.2 | 0.71 | 957.9 | +32.7 |
| 35 | 939.0 | 0.55 | 963.0 | +24.0 |
| 36 | 955.6 | 0.37 | 971.5 | +15.9 |
| 37 | 962.5 | 0.87 | 993.8 | +31.3 |
| 38 | 970.8 | 0.07 | 1004.1 | +33.2 |
| 39 | 1001.7 | 0.62 | 1009.4 | +7.7 |
| 40 | 1058.1 | 1.65 | 1066.3 | +8.2 |
| 41 | 1066.2 | 7.17 | 1075.5 | +9.3 |
| 42 | 1093.1 | 4.71 | 1100.3 | +7.2 |
| 43 | 1124.2 | 6.59 | 1134.7 | +10.5 |
| 44 | 1152.8 | 0.99 | 1159.7 | +6.9 |
| 45 | 1184.7 | 28.18 | 1172.3 | -12.4 |
| 46 | 1193.8 | 1.51 | 1184.9 | -8.8 |
| 47 | 1212.7 | 6.80 | 1211.6 | -1.2 |
| 48 | 1242.6 | 9.58 | 1236.0 | -6.5 |
| 49 | 1261.8 | 11.39 | 1268.8 | +7.1 |
| 50 | 1301.4 | 16.35 | 1300.8 | -0.6 |
| 51 | 1324.1 | 51.53 | 1321.5 | -2.7 |
| 52 | 1332.1 | 12.40 | 1340.8 | +8.7 |
| 53 | 1353.8 | 12.78 | 1348.2 | -5.6 |
| 54 | 1410.9 | 12.06 | 1408.5 | -2.4 |
| 55 | 1414.5 | 12.29 | 1422.2 | +7.7 |
| 56 | 1462.9 | 20.33 | 1469.3 | +6.4 |
| 57 | 1475.0 | 18.21 | 1482.6 | +7.7 |
| 58 | 1485.8 | 22.15 | 1501.6 | +15.8 |
| 59 | 1502.5 | 34.49 | 1515.1 | +12.6 |
| 60 | 1527.0 | 5.44 | 1551.9 | +24.9 |
| 61 | 1548.1 | 38.77 | 1575.7 | +27.5 |
| 62 | 1626.0 | 2.30 | 1657.3 | +31.3 |
| 63 | 1645.8 | 21.07 | 1680.3 | +34.5 |
| 64 | 1657.8 | 4.83 | 1688.7 | +30.9 |
| 65 | 1660.2 | 8.05 | 1701.0 | +40.8 |
| 66 | 1672.4 | 28.46 | 1710.8 | +38.4 |
| 67 | 1697.1 | 179.91 | 1721.1 | +24.0 |
| 68 | 3167.7 | 14.51 | 3212.1 | +44.4 |
| 69 | 3176.7 | 3.00 | 3220.3 | +43.6 |
| 70 | 3177.9 | 1.38 | 3221.6 | +43.7 |
| 71 | 3182.8 | 4.51 | 3226.6 | +43.8 |
| 72 | 3186.1 | 10.41 | 3229.5 | +43.4 |
| 73 | 3191.8 | 23.09 | 3235.8 | +44.0 |
| 74 | 3194.2 | 47.49 | 3238.2 | +44.0 |
| 75 | 3202.4 | 38.64 | 3245.8 | +43.4 |
| 76 | 3205.5 | 45.55 | 3248.8 | +43.3 |
| 77 | 3562.0 | 19.94 | 3608.6 | +46.6 |
| 78 | 3664.0 | 13.78 | 3712.9 | +48.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-12, 2026-09-20 05:29:57 → 2026-09-20 07:22:58, 6780 s, peak 6.91 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest