pyrene C16H10
A_cce0ad25a5 · SMILES c1cc2ccc3cccc4ccc(c1)c2c34 · InChIKey BBEAQIROQSPTKN-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
23 infrared-active bands (500–3500 cm⁻¹); the strongest at 866 cm⁻¹ (11.5 µm), 97 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)
72 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 | 100.7 | 0.35 | 109.7 | +9.0 |
| 2 | 154.4 | 0.00 | 172.3 | +17.9 |
| 3 | 218.2 | 5.90 | 220.1 | +1.8 |
| 4 | 252.1 | 0.00 | 259.8 | +7.7 |
| 5 | 266.6 | 0.00 | 277.2 | +10.6 |
| 6 | 358.3 | 1.32 | 362.9 | +4.6 |
| 7 | 404.2 | 0.00 | 412.1 | +7.8 |
| 8 | 409.3 | 0.00 | 419.3 | +10.0 |
| 9 | 462.3 | 0.00 | 465.9 | +3.6 |
| 10 | 501.8 | 1.13 | 511.0 | +9.2 |
| 11 | 507.5 | 0.74 | 512.3 | +4.8 |
| 12 | 507.9 | 1.70 | 513.0 | +5.0 |
| 13 | 517.5 | 0.00 | 529.3 | +11.8 |
| 14 | 545.1 | 0.01 | 550.1 | +5.0 |
| 15 | 553.1 | 2.63 | 555.7 | +2.6 |
| 16 | 585.4 | 0.00 | 598.9 | +13.5 |
| 17 | 596.8 | 0.01 | 605.3 | +8.6 |
| 18 | 691.8 | 0.00 | 704.7 | +13.0 |
| 19 | 705.1 | 0.17 | 709.3 | +4.1 |
| 20 | 729.2 | 25.01 | 741.7 | +12.5 |
| 21 | 749.8 | 0.00 | 754.5 | +4.7 |
| 22 | 763.6 | 10.02 | 774.1 | +10.5 |
| 23 | 788.6 | 0.00 | 802.4 | +13.7 |
| 24 | 815.4 | 0.02 | 821.0 | +5.6 |
| 25 | 821.3 | 0.00 | 834.3 | +13.0 |
| 26 | 835.4 | 3.27 | 844.7 | +9.3 |
| 27 | 848.7 | 0.00 | 863.8 | +15.1 |
| 28 | 866.3 | 96.68 | 881.5 | +15.3 |
| 29 | 899.8 | 0.00 | 929.9 | +30.1 |
| 30 | 916.1 | 0.00 | 943.4 | +27.3 |
| 31 | 964.5 | 0.00 | 991.9 | +27.4 |
| 32 | 972.0 | 1.87 | 997.2 | +25.1 |
| 33 | 973.1 | 0.00 | 1004.5 | +31.4 |
| 34 | 984.6 | 0.02 | 1008.1 | +23.5 |
| 35 | 985.2 | 0.16 | 1016.9 | +31.7 |
| 36 | 1015.2 | 0.79 | 1023.6 | +8.4 |
| 37 | 1100.2 | 0.00 | 1108.5 | +8.3 |
| 38 | 1123.5 | 5.24 | 1129.0 | +5.4 |
| 39 | 1131.9 | 0.00 | 1140.5 | +8.6 |
| 40 | 1177.3 | 0.01 | 1140.6 | -36.7 |
| 41 | 1179.9 | 0.33 | 1178.1 | -1.7 |
| 42 | 1207.3 | 0.00 | 1211.0 | +3.7 |
| 43 | 1214.9 | 12.67 | 1215.4 | +0.5 |
| 44 | 1242.7 | 0.06 | 1243.0 | +0.2 |
| 45 | 1271.6 | 0.01 | 1272.9 | +1.4 |
| 46 | 1277.5 | 0.00 | 1283.6 | +6.1 |
| 47 | 1278.0 | 2.51 | 1289.2 | +11.2 |
| 48 | 1360.5 | 5.36 | 1319.8 | -40.7 |
| 49 | 1363.2 | 0.14 | 1376.3 | +13.0 |
| 50 | 1416.8 | 0.00 | 1398.6 | -18.3 |
| 51 | 1441.6 | 0.00 | 1452.4 | +10.8 |
| 52 | 1450.5 | 0.00 | 1465.4 | +14.9 |
| 53 | 1472.2 | 3.70 | 1482.9 | +10.8 |
| 54 | 1474.1 | 9.35 | 1490.5 | +16.4 |
| 55 | 1498.5 | 0.22 | 1523.6 | +25.1 |
| 56 | 1531.8 | 2.82 | 1565.2 | +33.4 |
| 57 | 1552.2 | 0.00 | 1575.9 | +23.7 |
| 58 | 1611.6 | 0.00 | 1635.0 | +23.5 |
| 59 | 1639.9 | 0.06 | 1682.3 | +42.4 |
| 60 | 1651.3 | 12.19 | 1687.3 | +36.0 |
| 61 | 1663.1 | 4.39 | 1689.6 | +26.5 |
| 62 | 1687.0 | 0.01 | 1733.8 | +46.7 |
| 63 | 3175.0 | 3.20 | 3219.3 | +44.3 |
| 64 | 3175.2 | 0.00 | 3219.4 | +44.2 |
| 65 | 3178.1 | 0.13 | 3221.6 | +43.5 |
| 66 | 3179.1 | 0.29 | 3221.9 | +42.8 |
| 67 | 3185.4 | 20.18 | 3229.3 | +44.0 |
| 68 | 3186.3 | 0.75 | 3229.8 | +43.5 |
| 69 | 3193.7 | 14.64 | 3237.3 | +43.6 |
| 70 | 3194.4 | 67.48 | 3238.0 | +43.6 |
| 71 | 3203.6 | 57.92 | 3246.3 | +42.7 |
| 72 | 3204.9 | 22.98 | 3247.0 | +42.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Run: ubuntu-32gb-hel1-2, 2026-09-19 04:01:12 → 2026-09-19 05:25:34, 5061 s, peak 6.24 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