naphthalene+COOH+NO2 C11H7NO4
B_229097be00 · SMILES O=C(O)c1cccc2cccc([N+](=O)[O-])c12 · InChIKey USMKVLABRYGBJX-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1823 cm⁻¹ (5.5 µm), 233 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)
63 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 | 54.4 | 2.39 | 77.4 | +23.0 |
| 2 | 68.8 | 0.87 | 106.9 | +38.1 |
| 3 | 100.1 | 2.44 | 130.2 | +30.2 |
| 4 | 143.2 | 0.05 | 162.7 | +19.5 |
| 5 | 169.4 | 2.50 | 179.4 | +9.9 |
| 6 | 193.8 | 0.33 | 210.5 | +16.7 |
| 7 | 225.2 | 0.97 | 236.0 | +10.8 |
| 8 | 230.9 | 3.24 | 244.1 | +13.2 |
| 9 | 313.1 | 1.09 | 320.4 | +7.3 |
| 10 | 343.8 | 0.43 | 357.6 | +13.8 |
| 11 | 382.8 | 5.21 | 390.3 | +7.5 |
| 12 | 444.1 | 0.64 | 453.3 | +9.2 |
| 13 | 454.9 | 3.45 | 466.0 | +11.1 |
| 14 | 479.8 | 0.82 | 491.4 | +11.7 |
| 15 | 496.8 | 3.06 | 504.8 | +8.0 |
| 16 | 542.1 | 0.76 | 547.8 | +5.7 |
| 17 | 579.6 | 7.02 | 590.8 | +11.2 |
| 18 | 599.4 | 17.93 | 618.0 | +18.6 |
| 19 | 633.2 | 50.25 | 651.1 | +17.9 |
| 20 | 649.5 | 69.27 | 666.2 | +16.7 |
| 21 | 659.1 | 11.60 | 678.4 | +19.3 |
| 22 | 740.8 | 4.15 | 755.5 | +14.7 |
| 23 | 748.5 | 16.56 | 772.4 | +23.9 |
| 24 | 768.0 | 42.96 | 783.0 | +15.0 |
| 25 | 779.5 | 55.57 | 793.8 | +14.2 |
| 26 | 800.0 | 2.94 | 808.2 | +8.2 |
| 27 | 807.7 | 2.26 | 823.4 | +15.7 |
| 28 | 840.5 | 21.91 | 854.7 | +14.2 |
| 29 | 850.7 | 25.58 | 868.9 | +18.3 |
| 30 | 935.2 | 1.27 | 957.5 | +22.3 |
| 31 | 950.1 | 1.99 | 972.4 | +22.4 |
| 32 | 961.4 | 8.48 | 977.9 | +16.5 |
| 33 | 983.8 | 0.99 | 1013.9 | +30.1 |
| 34 | 993.8 | 1.01 | 1023.6 | +29.8 |
| 35 | 1031.2 | 19.46 | 1041.6 | +10.3 |
| 36 | 1109.1 | 8.01 | 1114.9 | +5.8 |
| 37 | 1119.2 | 1.46 | 1128.2 | +8.9 |
| 38 | 1176.8 | 195.60 | 1177.5 | +0.7 |
| 39 | 1190.5 | 0.75 | 1194.6 | +4.2 |
| 40 | 1209.3 | 156.78 | 1228.0 | +18.7 |
| 41 | 1230.7 | 3.01 | 1239.1 | +8.3 |
| 42 | 1252.1 | 4.01 | 1248.4 | -3.7 |
| 43 | 1257.4 | 17.97 | 1271.5 | +14.1 |
| 44 | 1385.0 | 45.42 | 1377.7 | -7.3 |
| 45 | 1393.7 | 44.32 | 1398.2 | +4.5 |
| 46 | 1398.5 | 4.09 | 1404.2 | +5.7 |
| 47 | 1402.4 | 192.42 | 1438.8 | +36.4 |
| 48 | 1426.3 | 41.41 | 1457.3 | +31.0 |
| 49 | 1477.9 | 3.12 | 1486.7 | +8.8 |
| 50 | 1503.4 | 10.64 | 1523.9 | +20.5 |
| 51 | 1557.7 | 17.78 | 1591.3 | +33.7 |
| 52 | 1620.8 | 49.95 | 1653.8 | +33.0 |
| 53 | 1637.7 | 135.44 | 1666.5 | +28.8 |
| 54 | 1655.1 | 33.45 | 1682.1 | +27.0 |
| 55 | 1680.2 | 24.56 | 1722.7 | +42.6 |
| 56 | 1823.3 | 233.04 | 1859.9 | +36.6 |
| 57 | 3190.1 | 0.42 | 3233.7 | +43.6 |
| 58 | 3194.5 | 6.01 | 3236.7 | +42.2 |
| 59 | 3211.4 | 16.67 | 3253.7 | +42.3 |
| 60 | 3216.8 | 14.83 | 3258.7 | +41.8 |
| 61 | 3231.7 | 3.05 | 3274.1 | +42.4 |
| 62 | 3243.6 | 0.58 | 3286.1 | +42.5 |
| 63 | 3686.8 | 76.59 | 3726.8 | +40.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-14, 2026-09-28 16:59:36 → 2026-09-28 18:32:25, 5569 s, peak 5.8 GB, deck 9e27bf8e9348
- 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