naphthalene+NH2+COOH C11H9NO2
B_3e7ece6e75 · SMILES Nc1ccc2cccc(C(=O)O)c2c1 · InChIKey BFBAHPDPLUEECU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 577 cm⁻¹ (17.3 µm), 393 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 | 37.1 | 1.32 | 84.7 | +47.6 |
| 2 | 85.2 | 0.78 | 95.5 | +10.2 |
| 3 | 148.4 | 4.61 | 161.5 | +13.1 |
| 4 | 185.9 | 3.49 | 194.5 | +8.6 |
| 5 | 200.4 | 0.30 | 208.1 | +7.6 |
| 6 | 302.1 | 1.59 | 312.7 | +10.7 |
| 7 | 309.0 | 3.28 | 319.7 | +10.7 |
| 8 | 336.5 | 35.89 | 362.3 | +25.8 |
| 9 | 358.7 | 6.29 | 365.9 | +7.2 |
| 10 | 413.9 | 6.40 | 422.5 | +8.5 |
| 11 | 418.0 | 1.59 | 425.3 | +7.3 |
| 12 | 452.4 | 3.05 | 457.2 | +4.8 |
| 13 | 499.5 | 12.55 | 506.6 | +7.2 |
| 14 | 513.8 | 12.80 | 520.1 | +6.3 |
| 15 | 540.4 | 69.91 | 553.1 | +12.7 |
| 16 | 577.0 | 263.09 | 582.5 | +5.5 |
| 17 | 578.0 | 129.71 | 595.0 | +17.0 |
| 18 | 606.6 | 59.12 | 641.9 | +35.3 |
| 19 | 644.5 | 60.91 | 654.2 | +9.7 |
| 20 | 671.4 | 45.01 | 690.7 | +19.3 |
| 21 | 727.0 | 14.68 | 735.0 | +8.1 |
| 22 | 741.1 | 3.06 | 746.8 | +5.7 |
| 23 | 758.8 | 8.13 | 771.8 | +13.1 |
| 24 | 764.1 | 31.83 | 780.2 | +16.1 |
| 25 | 807.7 | 21.00 | 819.8 | +12.1 |
| 26 | 846.8 | 31.28 | 863.6 | +16.8 |
| 27 | 864.6 | 1.78 | 874.3 | +9.6 |
| 28 | 899.7 | 24.98 | 906.7 | +6.9 |
| 29 | 932.9 | 8.38 | 942.1 | +9.2 |
| 30 | 942.7 | 0.12 | 964.9 | +22.3 |
| 31 | 955.8 | 0.17 | 979.4 | +23.6 |
| 32 | 979.8 | 0.97 | 1012.5 | +32.6 |
| 33 | 1017.7 | 7.12 | 1028.3 | +10.5 |
| 34 | 1115.6 | 5.33 | 1127.0 | +11.5 |
| 35 | 1128.3 | 12.37 | 1136.8 | +8.5 |
| 36 | 1150.9 | 296.29 | 1164.6 | +13.6 |
| 37 | 1186.1 | 57.51 | 1181.4 | -4.6 |
| 38 | 1201.7 | 85.43 | 1215.6 | +13.8 |
| 39 | 1223.3 | 135.80 | 1246.8 | +23.5 |
| 40 | 1259.9 | 3.85 | 1255.3 | -4.7 |
| 41 | 1299.9 | 5.79 | 1307.8 | +7.8 |
| 42 | 1331.9 | 81.16 | 1338.0 | +6.1 |
| 43 | 1371.5 | 69.37 | 1372.6 | +1.1 |
| 44 | 1394.2 | 31.90 | 1399.4 | +5.2 |
| 45 | 1408.8 | 14.81 | 1414.3 | +5.5 |
| 46 | 1440.5 | 13.55 | 1448.7 | +8.2 |
| 47 | 1504.3 | 23.25 | 1517.2 | +12.9 |
| 48 | 1510.6 | 36.26 | 1534.5 | +23.9 |
| 49 | 1568.4 | 87.75 | 1595.8 | +27.4 |
| 50 | 1623.0 | 47.08 | 1657.1 | +34.1 |
| 51 | 1651.3 | 9.45 | 1679.4 | +28.1 |
| 52 | 1678.5 | 46.91 | 1706.2 | +27.7 |
| 53 | 1696.1 | 223.88 | 1726.0 | +29.9 |
| 54 | 1794.5 | 253.70 | 1829.2 | +34.7 |
| 55 | 3174.1 | 7.07 | 3218.4 | +44.3 |
| 56 | 3178.4 | 8.30 | 3222.1 | +43.7 |
| 57 | 3193.2 | 28.88 | 3236.8 | +43.6 |
| 58 | 3206.2 | 22.54 | 3249.2 | +43.0 |
| 59 | 3241.6 | 3.03 | 3285.9 | +44.3 |
| 60 | 3250.1 | 11.17 | 3296.6 | +46.5 |
| 61 | 3557.3 | 27.25 | 3604.9 | +47.6 |
| 62 | 3659.2 | 10.88 | 3708.2 | +48.9 |
| 63 | 3703.4 | 78.62 | 3743.9 | +40.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 7 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-hel1-21, 2026-09-29 12:46:49 → 2026-09-29 13:51:19, 3869 s, peak 4.79 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