naphthalene+NH2+COOH C11H9NO2
B_15f709ebd3 · SMILES Nc1cccc2ccc(C(=O)O)cc12 · InChIKey PBWULNOSRHQTHZ-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 1816 cm⁻¹ (5.5 µm), 409 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 | 60.3 | 0.62 | 91.2 | +30.9 |
| 2 | 79.3 | 0.43 | 101.3 | +22.0 |
| 3 | 148.7 | 0.76 | 159.2 | +10.5 |
| 4 | 166.9 | 2.84 | 177.3 | +10.4 |
| 5 | 196.8 | 0.41 | 212.5 | +15.8 |
| 6 | 281.8 | 3.02 | 294.2 | +12.4 |
| 7 | 286.3 | 2.72 | 298.1 | +11.8 |
| 8 | 330.0 | 0.11 | 333.0 | +3.0 |
| 9 | 334.5 | 27.61 | 364.9 | +30.4 |
| 10 | 427.3 | 17.72 | 437.9 | +10.7 |
| 11 | 452.8 | 1.89 | 461.1 | +8.3 |
| 12 | 487.5 | 6.03 | 502.5 | +15.0 |
| 13 | 511.8 | 21.60 | 517.6 | +5.8 |
| 14 | 523.4 | 1.94 | 529.3 | +5.9 |
| 15 | 542.3 | 2.70 | 546.4 | +4.1 |
| 16 | 567.5 | 14.07 | 581.1 | +13.6 |
| 17 | 596.2 | 124.80 | 625.4 | +29.2 |
| 18 | 619.4 | 21.45 | 626.5 | +7.2 |
| 19 | 636.4 | 138.20 | 660.7 | +24.2 |
| 20 | 677.6 | 139.71 | 697.1 | +19.4 |
| 21 | 714.5 | 29.61 | 723.7 | +9.2 |
| 22 | 737.8 | 4.17 | 745.3 | +7.5 |
| 23 | 756.4 | 2.49 | 767.5 | +11.1 |
| 24 | 772.1 | 56.66 | 789.5 | +17.4 |
| 25 | 805.6 | 31.88 | 821.5 | +15.9 |
| 26 | 854.6 | 29.39 | 874.0 | +19.5 |
| 27 | 876.4 | 8.61 | 884.0 | +7.6 |
| 28 | 879.7 | 5.90 | 901.0 | +21.3 |
| 29 | 917.3 | 1.08 | 928.3 | +11.0 |
| 30 | 922.5 | 3.25 | 940.1 | +17.6 |
| 31 | 965.2 | 0.60 | 999.3 | +34.1 |
| 32 | 992.5 | 0.04 | 1020.9 | +28.5 |
| 33 | 1052.0 | 3.89 | 1063.9 | +11.9 |
| 34 | 1105.5 | 37.59 | 1114.7 | +9.1 |
| 35 | 1122.1 | 125.44 | 1134.6 | +12.5 |
| 36 | 1154.3 | 20.04 | 1148.0 | -6.3 |
| 37 | 1179.1 | 17.57 | 1172.3 | -6.8 |
| 38 | 1202.0 | 75.07 | 1209.4 | +7.4 |
| 39 | 1225.1 | 170.47 | 1247.8 | +22.7 |
| 40 | 1257.7 | 0.12 | 1253.8 | -3.9 |
| 41 | 1296.3 | 5.46 | 1298.0 | +1.7 |
| 42 | 1332.3 | 27.00 | 1335.2 | +2.9 |
| 43 | 1391.6 | 133.11 | 1390.5 | -1.2 |
| 44 | 1393.8 | 15.62 | 1412.2 | +18.5 |
| 45 | 1414.5 | 51.54 | 1419.3 | +4.7 |
| 46 | 1435.1 | 46.46 | 1437.8 | +2.7 |
| 47 | 1493.1 | 20.73 | 1508.2 | +15.1 |
| 48 | 1517.5 | 59.88 | 1535.4 | +17.9 |
| 49 | 1564.8 | 9.96 | 1593.5 | +28.7 |
| 50 | 1628.3 | 39.49 | 1657.6 | +29.2 |
| 51 | 1653.7 | 0.99 | 1681.3 | +27.6 |
| 52 | 1678.1 | 58.26 | 1717.3 | +39.2 |
| 53 | 1700.4 | 117.90 | 1727.7 | +27.3 |
| 54 | 1815.8 | 408.64 | 1850.8 | +34.9 |
| 55 | 3174.7 | 15.64 | 3218.4 | +43.8 |
| 56 | 3187.1 | 3.36 | 3230.9 | +43.8 |
| 57 | 3190.2 | 19.76 | 3233.1 | +42.9 |
| 58 | 3206.0 | 29.90 | 3249.0 | +42.9 |
| 59 | 3229.1 | 4.61 | 3272.1 | +43.0 |
| 60 | 3231.9 | 0.77 | 3278.1 | +46.2 |
| 61 | 3551.7 | 11.68 | 3600.3 | +48.6 |
| 62 | 3646.5 | 10.58 | 3696.9 | +50.4 |
| 63 | 3700.5 | 81.25 | 3740.7 | +40.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-26 18:54:03 → 2026-09-26 20:00:10, 3966 s, peak 4.86 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