naphthalene+COOH+NO2 C11H7NO4
B_384acde0d7 · SMILES O=C(O)c1ccc([N+](=O)[O-])c2ccccc12 · InChIKey BQBFFSOHVNNCSP-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 1388 cm⁻¹ (7.2 µm), 271 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 | 24.0 | 1.78 | 79.8 | +55.8 |
| 2 | 57.7 | 0.59 | 91.8 | +34.1 |
| 3 | 73.6 | 1.52 | 114.4 | +40.8 |
| 4 | 106.5 | 0.37 | 128.7 | +22.2 |
| 5 | 185.6 | 1.94 | 200.5 | +14.9 |
| 6 | 197.2 | 3.06 | 209.2 | +12.0 |
| 7 | 238.3 | 2.93 | 248.2 | +9.8 |
| 8 | 262.5 | 1.32 | 279.6 | +17.1 |
| 9 | 297.9 | 0.11 | 302.2 | +4.2 |
| 10 | 362.8 | 4.18 | 372.9 | +10.2 |
| 11 | 385.8 | 2.22 | 399.4 | +13.6 |
| 12 | 427.4 | 2.02 | 433.4 | +6.1 |
| 13 | 442.6 | 2.32 | 451.0 | +8.4 |
| 14 | 475.8 | 1.19 | 487.9 | +12.1 |
| 15 | 526.0 | 0.78 | 537.0 | +11.1 |
| 16 | 562.1 | 15.04 | 573.1 | +11.0 |
| 17 | 581.0 | 24.67 | 593.5 | +12.5 |
| 18 | 586.9 | 8.64 | 599.8 | +12.9 |
| 19 | 636.7 | 56.88 | 654.8 | +18.1 |
| 20 | 653.3 | 30.19 | 672.6 | +19.3 |
| 21 | 664.6 | 26.80 | 681.3 | +16.6 |
| 22 | 719.6 | 32.54 | 730.9 | +11.3 |
| 23 | 747.0 | 16.50 | 763.6 | +16.6 |
| 24 | 757.7 | 6.83 | 778.7 | +21.0 |
| 25 | 796.0 | 81.40 | 806.8 | +10.8 |
| 26 | 802.9 | 1.09 | 808.7 | +5.8 |
| 27 | 808.6 | 1.88 | 823.5 | +14.9 |
| 28 | 828.1 | 58.22 | 843.3 | +15.2 |
| 29 | 881.7 | 8.31 | 901.3 | +19.6 |
| 30 | 897.6 | 0.53 | 910.1 | +12.5 |
| 31 | 970.3 | 19.19 | 986.9 | +16.5 |
| 32 | 978.7 | 0.70 | 1003.1 | +24.4 |
| 33 | 984.7 | 1.24 | 1010.3 | +25.6 |
| 34 | 1012.5 | 0.35 | 1036.9 | +24.5 |
| 35 | 1023.7 | 6.17 | 1038.2 | +14.5 |
| 36 | 1073.3 | 4.59 | 1083.3 | +10.0 |
| 37 | 1157.9 | 214.29 | 1155.3 | -2.6 |
| 38 | 1174.8 | 46.97 | 1187.3 | +12.5 |
| 39 | 1197.8 | 152.01 | 1200.3 | +2.5 |
| 40 | 1208.1 | 51.25 | 1224.1 | +16.0 |
| 41 | 1226.9 | 25.54 | 1234.3 | +7.5 |
| 42 | 1241.5 | 26.97 | 1256.5 | +15.0 |
| 43 | 1303.8 | 8.49 | 1314.5 | +10.8 |
| 44 | 1361.6 | 10.53 | 1347.3 | -14.4 |
| 45 | 1377.8 | 83.31 | 1390.1 | +12.3 |
| 46 | 1388.4 | 270.81 | 1400.4 | +12.0 |
| 47 | 1406.2 | 31.26 | 1441.9 | +35.8 |
| 48 | 1426.3 | 11.11 | 1443.3 | +17.0 |
| 49 | 1477.2 | 18.49 | 1487.8 | +10.6 |
| 50 | 1498.6 | 8.43 | 1518.1 | +19.5 |
| 51 | 1566.3 | 46.56 | 1597.3 | +31.0 |
| 52 | 1619.3 | 136.73 | 1644.4 | +25.1 |
| 53 | 1627.2 | 1.35 | 1663.2 | +36.1 |
| 54 | 1658.9 | 72.20 | 1685.6 | +26.7 |
| 55 | 1674.9 | 3.33 | 1716.9 | +42.0 |
| 56 | 1810.9 | 247.08 | 1846.9 | +36.0 |
| 57 | 3194.6 | 8.45 | 3236.6 | +42.1 |
| 58 | 3209.8 | 20.36 | 3251.9 | +42.1 |
| 59 | 3245.5 | 0.51 | 3287.8 | +42.3 |
| 60 | 3258.2 | 0.37 | 3301.1 | +42.9 |
| 61 | 3269.9 | 1.66 | 3314.6 | +44.7 |
| 62 | 3276.7 | 9.18 | 3322.0 | +45.4 |
| 63 | 3698.0 | 98.23 | 3737.5 | +39.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 cm⁻¹; wb97x max |Δω| 3 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-hel1-16, 2026-09-29 03:33:51 → 2026-09-29 04:54:20, 4829 s, peak 5.37 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