pyrene+NO2 C16H9NO2
A2_35c01ca552 · SMILES O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34 · InChIKey ALRLPDGCPYIVHP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1380 cm⁻¹ (7.2 µm), 451 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 | 50.0 | 0.86 | 77.3 | +27.3 |
| 2 | 62.9 | 1.06 | 115.0 | +52.1 |
| 3 | 108.5 | 1.19 | 126.6 | +18.1 |
| 4 | 179.7 | 0.19 | 195.4 | +15.7 |
| 5 | 201.4 | 1.96 | 210.2 | +8.8 |
| 6 | 223.6 | 5.45 | 230.4 | +6.8 |
| 7 | 268.3 | 0.27 | 276.8 | +8.5 |
| 8 | 282.4 | 1.46 | 296.3 | +13.9 |
| 9 | 313.1 | 0.17 | 316.1 | +3.0 |
| 10 | 361.2 | 1.70 | 370.8 | +9.6 |
| 11 | 409.1 | 0.71 | 422.8 | +13.7 |
| 12 | 422.9 | 0.63 | 429.7 | +6.8 |
| 13 | 464.9 | 0.78 | 473.3 | +8.4 |
| 14 | 489.3 | 0.37 | 494.7 | +5.4 |
| 15 | 507.2 | 0.80 | 516.0 | +8.8 |
| 16 | 517.0 | 0.52 | 525.1 | +8.1 |
| 17 | 523.3 | 2.00 | 529.5 | +6.3 |
| 18 | 549.1 | 0.38 | 555.4 | +6.3 |
| 19 | 566.1 | 2.70 | 572.9 | +6.8 |
| 20 | 580.2 | 0.14 | 590.4 | +10.3 |
| 21 | 614.1 | 2.03 | 624.9 | +10.8 |
| 22 | 649.4 | 1.11 | 658.4 | +8.9 |
| 23 | 693.3 | 0.52 | 705.8 | +12.5 |
| 24 | 708.4 | 0.86 | 711.5 | +3.1 |
| 25 | 723.1 | 22.42 | 736.6 | +13.5 |
| 26 | 752.0 | 4.55 | 765.4 | +13.4 |
| 27 | 769.7 | 6.52 | 780.5 | +10.8 |
| 28 | 779.2 | 2.62 | 793.3 | +14.1 |
| 29 | 808.9 | 21.65 | 820.9 | +11.9 |
| 30 | 818.2 | 0.67 | 831.0 | +12.8 |
| 31 | 832.8 | 3.35 | 844.3 | +11.5 |
| 32 | 834.5 | 6.02 | 845.7 | +11.2 |
| 33 | 858.7 | 11.53 | 872.7 | +14.0 |
| 34 | 873.7 | 81.59 | 888.4 | +14.8 |
| 35 | 900.7 | 32.93 | 914.4 | +13.7 |
| 36 | 919.2 | 0.10 | 945.9 | +26.6 |
| 37 | 969.8 | 1.27 | 994.3 | +24.4 |
| 38 | 976.5 | 0.83 | 1001.6 | +25.1 |
| 39 | 984.6 | 0.30 | 1005.5 | +21.0 |
| 40 | 994.9 | 0.22 | 1017.7 | +22.8 |
| 41 | 996.7 | 0.15 | 1025.2 | +28.5 |
| 42 | 1059.1 | 21.94 | 1069.8 | +10.7 |
| 43 | 1118.4 | 2.03 | 1128.1 | +9.7 |
| 44 | 1135.5 | 0.75 | 1146.4 | +10.9 |
| 45 | 1182.4 | 0.18 | 1156.4 | -26.0 |
| 46 | 1186.7 | 10.80 | 1193.2 | +6.4 |
| 47 | 1202.8 | 10.55 | 1206.8 | +4.0 |
| 48 | 1213.3 | 19.60 | 1217.3 | +4.0 |
| 49 | 1221.0 | 46.05 | 1229.4 | +8.4 |
| 50 | 1256.2 | 9.55 | 1258.9 | +2.8 |
| 51 | 1272.6 | 29.12 | 1281.3 | +8.7 |
| 52 | 1282.6 | 5.46 | 1292.0 | +9.4 |
| 53 | 1350.7 | 48.60 | 1324.1 | -26.6 |
| 54 | 1363.7 | 95.32 | 1368.4 | +4.7 |
| 55 | 1380.0 | 451.05 | 1398.6 | +18.6 |
| 56 | 1414.4 | 4.99 | 1424.8 | +10.3 |
| 57 | 1416.9 | 5.10 | 1437.4 | +20.5 |
| 58 | 1446.6 | 7.24 | 1458.6 | +12.0 |
| 59 | 1457.0 | 1.47 | 1471.4 | +14.4 |
| 60 | 1473.2 | 1.81 | 1488.3 | +15.1 |
| 61 | 1498.3 | 5.29 | 1524.6 | +26.3 |
| 62 | 1529.8 | 8.91 | 1560.7 | +30.9 |
| 63 | 1547.8 | 11.37 | 1573.5 | +25.6 |
| 64 | 1589.7 | 47.75 | 1615.1 | +25.4 |
| 65 | 1627.5 | 73.42 | 1652.1 | +24.5 |
| 66 | 1640.1 | 20.84 | 1680.5 | +40.4 |
| 67 | 1647.3 | 105.93 | 1681.7 | +34.4 |
| 68 | 1664.0 | 3.07 | 1692.1 | +28.1 |
| 69 | 1679.1 | 19.08 | 1725.9 | +46.8 |
| 70 | 3182.9 | 0.51 | 3226.3 | +43.4 |
| 71 | 3185.1 | 0.62 | 3227.7 | +42.6 |
| 72 | 3188.0 | 2.18 | 3231.9 | +43.9 |
| 73 | 3192.6 | 29.70 | 3235.0 | +42.4 |
| 74 | 3198.8 | 2.40 | 3242.0 | +43.2 |
| 75 | 3204.2 | 29.22 | 3246.6 | +42.4 |
| 76 | 3210.5 | 32.35 | 3253.4 | +42.9 |
| 77 | 3253.7 | 0.94 | 3296.7 | +43.1 |
| 78 | 3283.0 | 4.38 | 3327.0 | +44.0 |
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, 2026-09-22 13:36:16 → 2026-09-22 16:16:33, 9616 s, peak 8.11 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