fluoranthene+OH C16H10O
A2_372920f181 · SMILES Oc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey CJQDARRYJRAZBV-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1252 cm⁻¹ (8.0 µm), 153 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 | 65.4 | 4.09 | 93.3 | +27.9 |
| 2 | 110.2 | 1.92 | 121.0 | +10.9 |
| 3 | 125.8 | 0.49 | 134.4 | +8.6 |
| 4 | 190.5 | 0.56 | 195.3 | +4.9 |
| 5 | 210.9 | 5.16 | 225.7 | +14.8 |
| 6 | 287.7 | 36.77 | 304.0 | +16.3 |
| 7 | 304.0 | 4.02 | 308.4 | +4.4 |
| 8 | 315.3 | 46.88 | 351.1 | +35.7 |
| 9 | 347.8 | 6.46 | 370.9 | +23.1 |
| 10 | 391.4 | 1.54 | 394.6 | +3.2 |
| 11 | 439.7 | 0.98 | 449.8 | +10.1 |
| 12 | 443.6 | 6.20 | 453.1 | +9.6 |
| 13 | 467.9 | 3.07 | 472.2 | +4.3 |
| 14 | 494.8 | 1.23 | 495.2 | +0.5 |
| 15 | 541.7 | 0.26 | 553.4 | +11.7 |
| 16 | 549.0 | 13.50 | 555.9 | +6.9 |
| 17 | 572.4 | 3.69 | 573.9 | +1.5 |
| 18 | 582.5 | 0.06 | 595.0 | +12.5 |
| 19 | 620.9 | 9.56 | 627.2 | +6.3 |
| 20 | 635.4 | 1.73 | 639.4 | +4.0 |
| 21 | 671.2 | 0.31 | 686.8 | +15.6 |
| 22 | 680.1 | 1.77 | 689.2 | +9.1 |
| 23 | 735.4 | 7.44 | 739.0 | +3.6 |
| 24 | 749.9 | 32.56 | 763.9 | +14.0 |
| 25 | 769.0 | 30.26 | 778.0 | +9.0 |
| 26 | 773.9 | 2.75 | 780.8 | +6.9 |
| 27 | 785.2 | 10.44 | 800.8 | +15.6 |
| 28 | 804.2 | 5.22 | 816.8 | +12.5 |
| 29 | 846.3 | 34.26 | 858.6 | +12.3 |
| 30 | 862.5 | 1.72 | 885.8 | +23.3 |
| 31 | 910.1 | 0.37 | 918.4 | +8.4 |
| 32 | 916.6 | 0.02 | 947.3 | +30.6 |
| 33 | 921.8 | 0.43 | 954.4 | +32.6 |
| 34 | 954.1 | 0.03 | 965.6 | +11.5 |
| 35 | 958.7 | 0.64 | 982.2 | +23.5 |
| 36 | 968.1 | 0.61 | 998.1 | +30.0 |
| 37 | 971.8 | 0.12 | 1005.3 | +33.5 |
| 38 | 1013.4 | 0.25 | 1021.2 | +7.8 |
| 39 | 1059.6 | 1.05 | 1068.7 | +9.1 |
| 40 | 1069.1 | 9.00 | 1077.3 | +8.1 |
| 41 | 1119.2 | 15.15 | 1125.3 | +6.0 |
| 42 | 1129.8 | 7.40 | 1137.6 | +7.8 |
| 43 | 1167.0 | 22.50 | 1162.0 | -5.0 |
| 44 | 1177.3 | 103.69 | 1177.8 | +0.5 |
| 45 | 1195.5 | 2.27 | 1188.2 | -7.3 |
| 46 | 1215.1 | 23.64 | 1215.7 | +0.6 |
| 47 | 1252.4 | 149.66 | 1250.1 | -2.3 |
| 48 | 1253.2 | 3.45 | 1270.7 | +17.5 |
| 49 | 1308.0 | 52.19 | 1307.8 | -0.2 |
| 50 | 1320.0 | 4.33 | 1322.6 | +2.6 |
| 51 | 1332.0 | 2.21 | 1338.9 | +7.0 |
| 52 | 1361.3 | 1.85 | 1356.0 | -5.3 |
| 53 | 1409.5 | 1.02 | 1414.4 | +4.9 |
| 54 | 1422.0 | 9.08 | 1423.5 | +1.5 |
| 55 | 1463.7 | 15.94 | 1474.3 | +10.6 |
| 56 | 1477.1 | 33.88 | 1483.8 | +6.7 |
| 57 | 1490.5 | 1.08 | 1505.4 | +14.9 |
| 58 | 1505.4 | 38.40 | 1518.6 | +13.2 |
| 59 | 1524.6 | 18.75 | 1549.8 | +25.2 |
| 60 | 1550.9 | 36.82 | 1580.8 | +29.9 |
| 61 | 1628.0 | 4.84 | 1658.8 | +30.8 |
| 62 | 1655.8 | 53.09 | 1683.9 | +28.1 |
| 63 | 1659.8 | 3.73 | 1700.0 | +40.2 |
| 64 | 1661.7 | 23.86 | 1705.5 | +43.8 |
| 65 | 1674.5 | 63.49 | 1717.0 | +42.5 |
| 66 | 3154.3 | 27.64 | 3200.9 | +46.6 |
| 67 | 3179.4 | 0.05 | 3222.0 | +42.6 |
| 68 | 3182.4 | 0.77 | 3225.7 | +43.3 |
| 69 | 3188.3 | 4.99 | 3232.0 | +43.7 |
| 70 | 3190.0 | 17.66 | 3233.0 | +43.0 |
| 71 | 3194.7 | 21.12 | 3237.8 | +43.1 |
| 72 | 3205.2 | 48.66 | 3248.2 | +43.0 |
| 73 | 3208.2 | 31.29 | 3251.2 | +43.0 |
| 74 | 3215.0 | 12.68 | 3258.3 | +43.3 |
| 75 | 3772.6 | 27.99 | 3809.5 | +36.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-22 10:08:31 → 2026-09-22 12:09:54, 7283 s, peak 6.88 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