fluoranthene+CN C17H9N
A2_0e1c741b76 · SMILES N#Cc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey CADYVDINFCBRGH-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 1505 cm⁻¹ (6.6 µm), 52 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)
75 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 | 72.9 | 2.33 | 90.7 | +17.7 |
| 2 | 108.2 | 0.98 | 123.4 | +15.1 |
| 3 | 114.7 | 4.56 | 129.2 | +14.5 |
| 4 | 123.9 | 0.00 | 137.4 | +13.5 |
| 5 | 203.4 | 3.65 | 218.6 | +15.2 |
| 6 | 220.8 | 0.43 | 232.1 | +11.2 |
| 7 | 272.0 | 1.45 | 287.4 | +15.4 |
| 8 | 302.4 | 0.14 | 307.8 | +5.5 |
| 9 | 334.2 | 0.55 | 340.0 | +5.8 |
| 10 | 424.6 | 1.02 | 431.3 | +6.6 |
| 11 | 438.5 | 0.42 | 448.7 | +10.2 |
| 12 | 442.9 | 0.22 | 453.7 | +10.8 |
| 13 | 448.9 | 0.96 | 463.3 | +14.4 |
| 14 | 468.3 | 1.71 | 473.2 | +4.9 |
| 15 | 488.4 | 0.40 | 492.6 | +4.2 |
| 16 | 555.5 | 1.12 | 571.0 | +15.6 |
| 17 | 569.7 | 0.94 | 574.3 | +4.6 |
| 18 | 588.9 | 1.33 | 600.4 | +11.5 |
| 19 | 594.7 | 0.58 | 604.1 | +9.4 |
| 20 | 637.8 | 9.71 | 644.7 | +7.0 |
| 21 | 642.6 | 0.76 | 648.0 | +5.4 |
| 22 | 680.7 | 1.97 | 686.5 | +5.8 |
| 23 | 688.4 | 3.55 | 706.1 | +17.8 |
| 24 | 701.4 | 0.34 | 707.4 | +5.9 |
| 25 | 765.3 | 6.00 | 776.4 | +11.1 |
| 26 | 773.0 | 48.22 | 784.7 | +11.7 |
| 27 | 778.4 | 2.23 | 786.1 | +7.7 |
| 28 | 801.0 | 0.03 | 815.1 | +14.1 |
| 29 | 825.1 | 16.35 | 843.6 | +18.5 |
| 30 | 851.8 | 33.87 | 871.6 | +19.8 |
| 31 | 897.4 | 0.34 | 916.8 | +19.4 |
| 32 | 910.8 | 0.35 | 919.5 | +8.8 |
| 33 | 921.4 | 0.00 | 944.1 | +22.7 |
| 34 | 938.3 | 0.75 | 944.3 | +6.1 |
| 35 | 950.7 | 1.46 | 980.9 | +30.2 |
| 36 | 962.0 | 0.00 | 1000.4 | +38.4 |
| 37 | 979.3 | 0.57 | 1011.3 | +32.1 |
| 38 | 989.6 | 0.06 | 1016.1 | +26.5 |
| 39 | 1004.5 | 1.25 | 1021.1 | +16.6 |
| 40 | 1055.6 | 1.45 | 1063.1 | +7.5 |
| 41 | 1061.9 | 0.42 | 1069.1 | +7.2 |
| 42 | 1119.2 | 1.29 | 1125.6 | +6.4 |
| 43 | 1133.7 | 0.13 | 1144.9 | +11.3 |
| 44 | 1177.4 | 3.02 | 1169.7 | -7.6 |
| 45 | 1196.0 | 0.38 | 1187.1 | -8.9 |
| 46 | 1203.8 | 4.91 | 1197.9 | -5.8 |
| 47 | 1224.2 | 3.56 | 1226.8 | +2.6 |
| 48 | 1231.8 | 0.64 | 1243.2 | +11.4 |
| 49 | 1259.2 | 2.22 | 1270.7 | +11.4 |
| 50 | 1290.7 | 0.04 | 1295.1 | +4.3 |
| 51 | 1329.0 | 0.01 | 1325.1 | -3.9 |
| 52 | 1342.3 | 1.73 | 1338.3 | -3.9 |
| 53 | 1399.4 | 3.97 | 1398.9 | -0.4 |
| 54 | 1416.7 | 0.21 | 1418.2 | +1.6 |
| 55 | 1459.0 | 0.44 | 1466.3 | +7.3 |
| 56 | 1464.8 | 12.35 | 1475.6 | +10.8 |
| 57 | 1476.5 | 21.30 | 1492.8 | +16.3 |
| 58 | 1505.3 | 52.01 | 1518.9 | +13.6 |
| 59 | 1517.3 | 0.46 | 1541.0 | +23.7 |
| 60 | 1536.6 | 3.39 | 1565.2 | +28.6 |
| 61 | 1633.3 | 0.61 | 1664.1 | +30.8 |
| 62 | 1639.7 | 6.04 | 1677.4 | +37.8 |
| 63 | 1655.7 | 4.61 | 1690.2 | +34.6 |
| 64 | 1661.3 | 2.07 | 1704.8 | +43.5 |
| 65 | 1669.4 | 2.17 | 1712.9 | +43.5 |
| 66 | 2338.9 | 33.78 | 2379.7 | +40.8 |
| 67 | 3184.3 | 2.16 | 3227.4 | +43.1 |
| 68 | 3186.3 | 0.48 | 3229.2 | +42.8 |
| 69 | 3194.7 | 3.23 | 3237.9 | +43.2 |
| 70 | 3195.2 | 7.20 | 3238.2 | +43.0 |
| 71 | 3196.8 | 16.29 | 3238.8 | +42.1 |
| 72 | 3208.0 | 30.67 | 3250.5 | +42.4 |
| 73 | 3209.5 | 31.47 | 3250.8 | +41.3 |
| 74 | 3217.1 | 13.46 | 3259.8 | +42.7 |
| 75 | 3220.7 | 7.96 | 3261.6 | +40.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 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-hel1-11, 2026-09-20 14:59:07 → 2026-09-20 17:13:57, 8089 s, peak 7.38 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