pyrene+OH C16H10O
A2_2d6f59a2bf · SMILES Oc1cc2cccc3ccc4cccc1c4c32 · InChIKey OYWUCVHMVXHBFX-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
54 infrared-active bands (500–3500 cm⁻¹); the strongest at 857 cm⁻¹ (11.7 µm), 96 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 | 90.6 | 0.07 | 101.3 | +10.8 |
| 2 | 132.7 | 0.75 | 145.3 | +12.6 |
| 3 | 171.2 | 2.89 | 187.7 | +16.5 |
| 4 | 238.0 | 4.26 | 239.7 | +1.8 |
| 5 | 258.2 | 1.50 | 271.7 | +13.5 |
| 6 | 306.4 | 8.16 | 314.7 | +8.3 |
| 7 | 326.0 | 0.90 | 335.8 | +9.8 |
| 8 | 356.5 | 0.75 | 363.1 | +6.6 |
| 9 | 383.4 | 97.49 | 399.0 | +15.7 |
| 10 | 395.8 | 0.76 | 434.2 | +38.5 |
| 11 | 441.6 | 12.70 | 447.3 | +5.7 |
| 12 | 442.1 | 1.14 | 467.7 | +25.6 |
| 13 | 500.8 | 2.41 | 512.8 | +11.9 |
| 14 | 508.2 | 1.15 | 512.9 | +4.7 |
| 15 | 526.5 | 1.76 | 531.3 | +4.8 |
| 16 | 527.0 | 0.67 | 538.3 | +11.3 |
| 17 | 564.5 | 6.50 | 571.7 | +7.2 |
| 18 | 583.3 | 0.17 | 595.8 | +12.4 |
| 19 | 611.7 | 3.49 | 619.8 | +8.1 |
| 20 | 619.7 | 0.04 | 630.1 | +10.4 |
| 21 | 672.0 | 9.68 | 676.7 | +4.7 |
| 22 | 687.4 | 0.51 | 700.1 | +12.7 |
| 23 | 728.9 | 0.32 | 734.7 | +5.8 |
| 24 | 737.4 | 27.83 | 748.5 | +11.1 |
| 25 | 777.8 | 0.96 | 788.6 | +10.8 |
| 26 | 787.2 | 1.98 | 802.1 | +14.9 |
| 27 | 801.5 | 1.06 | 807.0 | +5.5 |
| 28 | 820.1 | 3.86 | 841.0 | +20.9 |
| 29 | 836.9 | 0.75 | 846.3 | +9.4 |
| 30 | 838.2 | 2.46 | 854.2 | +16.0 |
| 31 | 857.0 | 95.76 | 875.2 | +18.1 |
| 32 | 896.6 | 0.01 | 924.7 | +28.2 |
| 33 | 918.7 | 0.79 | 944.7 | +26.0 |
| 34 | 956.2 | 7.03 | 964.7 | +8.4 |
| 35 | 965.4 | 0.39 | 1000.3 | +34.8 |
| 36 | 973.1 | 1.19 | 1007.5 | +34.4 |
| 37 | 981.4 | 0.06 | 1015.6 | +34.3 |
| 38 | 1015.7 | 1.62 | 1023.0 | +7.4 |
| 39 | 1085.3 | 28.45 | 1096.9 | +11.6 |
| 40 | 1103.4 | 0.28 | 1112.4 | +9.0 |
| 41 | 1125.5 | 4.71 | 1133.7 | +8.2 |
| 42 | 1175.3 | 40.20 | 1152.9 | -22.4 |
| 43 | 1179.0 | 48.52 | 1190.0 | +11.0 |
| 44 | 1210.5 | 1.54 | 1216.2 | +5.7 |
| 45 | 1213.5 | 40.50 | 1220.8 | +7.3 |
| 46 | 1223.1 | 39.43 | 1232.6 | +9.5 |
| 47 | 1259.6 | 28.80 | 1261.5 | +1.8 |
| 48 | 1264.9 | 37.13 | 1277.0 | +12.1 |
| 49 | 1276.1 | 25.64 | 1292.3 | +16.2 |
| 50 | 1326.3 | 22.95 | 1312.6 | -13.7 |
| 51 | 1356.5 | 20.89 | 1347.6 | -8.9 |
| 52 | 1360.5 | 4.28 | 1375.2 | +14.7 |
| 53 | 1418.5 | 1.97 | 1399.6 | -18.9 |
| 54 | 1441.5 | 19.71 | 1462.5 | +20.9 |
| 55 | 1455.6 | 2.78 | 1471.9 | +16.3 |
| 56 | 1472.2 | 16.27 | 1484.3 | +12.0 |
| 57 | 1476.3 | 8.36 | 1496.1 | +19.8 |
| 58 | 1514.4 | 7.24 | 1544.2 | +29.8 |
| 59 | 1539.1 | 24.09 | 1572.0 | +32.9 |
| 60 | 1554.1 | 2.84 | 1580.8 | +26.7 |
| 61 | 1617.3 | 22.06 | 1639.9 | +22.6 |
| 62 | 1641.5 | 13.92 | 1683.0 | +41.6 |
| 63 | 1649.3 | 18.65 | 1686.3 | +37.0 |
| 64 | 1666.4 | 45.36 | 1694.1 | +27.7 |
| 65 | 1687.3 | 51.75 | 1734.2 | +46.9 |
| 66 | 3160.6 | 22.63 | 3205.6 | +45.0 |
| 67 | 3175.0 | 2.26 | 3219.3 | +44.3 |
| 68 | 3177.2 | 2.14 | 3220.9 | +43.7 |
| 69 | 3180.7 | 5.09 | 3224.5 | +43.9 |
| 70 | 3185.6 | 12.61 | 3229.6 | +44.0 |
| 71 | 3193.1 | 40.62 | 3237.0 | +43.9 |
| 72 | 3199.7 | 46.03 | 3242.7 | +43.0 |
| 73 | 3203.3 | 33.34 | 3247.1 | +43.7 |
| 74 | 3230.0 | 5.71 | 3273.7 | +43.7 |
| 75 | 3749.5 | 47.55 | 3789.2 | +39.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-10, 2026-09-21 20:33:52 → 2026-09-21 22:27:19, 6807 s, peak 6.76 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