naphthalene+OH+COOH C11H8O3
B_01495b9406 · SMILES O=C(O)c1ccc2ccc(O)cc2c1 · InChIKey FSXKKRVQMPPAMQ-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 1818 cm⁻¹ (5.5 µm), 380 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)
60 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 | 61.3 | 0.77 | 97.1 | +35.8 |
| 2 | 88.1 | 0.00 | 102.0 | +14.0 |
| 3 | 136.1 | 0.48 | 149.2 | +13.1 |
| 4 | 150.2 | 0.40 | 159.9 | +9.7 |
| 5 | 244.6 | 0.54 | 257.4 | +12.9 |
| 6 | 297.4 | 6.49 | 307.3 | +9.9 |
| 7 | 307.8 | 0.89 | 321.7 | +14.0 |
| 8 | 328.5 | 2.54 | 331.8 | +3.2 |
| 9 | 390.7 | 115.40 | 427.7 | +37.0 |
| 10 | 415.9 | 9.62 | 439.0 | +23.1 |
| 11 | 430.6 | 3.40 | 462.8 | +32.2 |
| 12 | 462.3 | 10.41 | 467.4 | +5.1 |
| 13 | 482.6 | 14.80 | 488.4 | +5.8 |
| 14 | 519.4 | 17.15 | 525.6 | +6.1 |
| 15 | 547.0 | 10.79 | 568.2 | +21.3 |
| 16 | 605.4 | 26.96 | 612.4 | +6.9 |
| 17 | 619.3 | 51.45 | 648.4 | +29.1 |
| 18 | 648.5 | 1.35 | 651.5 | +2.9 |
| 19 | 653.1 | 23.29 | 677.7 | +24.6 |
| 20 | 703.6 | 45.38 | 711.8 | +8.1 |
| 21 | 757.0 | 31.27 | 773.4 | +16.4 |
| 22 | 774.7 | 15.71 | 790.3 | +15.6 |
| 23 | 784.8 | 8.02 | 793.0 | +8.2 |
| 24 | 789.7 | 0.41 | 798.2 | +8.5 |
| 25 | 825.3 | 5.25 | 839.3 | +14.0 |
| 26 | 835.4 | 31.29 | 855.4 | +20.0 |
| 27 | 870.2 | 30.37 | 887.0 | +16.8 |
| 28 | 928.2 | 12.08 | 949.0 | +20.8 |
| 29 | 966.5 | 0.65 | 978.7 | +12.3 |
| 30 | 970.9 | 2.32 | 994.6 | +23.6 |
| 31 | 985.2 | 0.07 | 996.1 | +10.9 |
| 32 | 987.5 | 1.61 | 1017.1 | +29.6 |
| 33 | 1107.6 | 87.77 | 1120.5 | +12.9 |
| 34 | 1152.5 | 75.75 | 1157.1 | +4.5 |
| 35 | 1177.6 | 4.58 | 1163.7 | -13.9 |
| 36 | 1197.3 | 228.37 | 1196.3 | -1.0 |
| 37 | 1213.0 | 218.80 | 1241.2 | +28.2 |
| 38 | 1230.9 | 114.36 | 1249.4 | +18.5 |
| 39 | 1262.5 | 6.27 | 1263.0 | +0.6 |
| 40 | 1297.0 | 12.30 | 1305.9 | +8.9 |
| 41 | 1320.8 | 15.64 | 1322.4 | +1.6 |
| 42 | 1388.3 | 41.86 | 1392.3 | +4.0 |
| 43 | 1397.0 | 97.45 | 1410.2 | +13.2 |
| 44 | 1426.6 | 27.34 | 1433.0 | +6.3 |
| 45 | 1435.5 | 57.76 | 1435.2 | -0.3 |
| 46 | 1485.2 | 55.76 | 1507.5 | +22.3 |
| 47 | 1523.7 | 27.48 | 1541.1 | +17.4 |
| 48 | 1576.5 | 14.94 | 1605.2 | +28.7 |
| 49 | 1632.5 | 1.13 | 1663.6 | +31.1 |
| 50 | 1664.8 | 69.90 | 1694.5 | +29.7 |
| 51 | 1687.0 | 72.02 | 1732.7 | +45.7 |
| 52 | 1818.0 | 380.33 | 1852.9 | +34.9 |
| 53 | 3167.4 | 19.36 | 3211.7 | +44.3 |
| 54 | 3186.0 | 3.50 | 3229.8 | +43.8 |
| 55 | 3190.7 | 16.57 | 3233.1 | +42.4 |
| 56 | 3218.3 | 2.23 | 3261.9 | +43.7 |
| 57 | 3219.4 | 8.30 | 3262.3 | +42.9 |
| 58 | 3231.9 | 3.06 | 3274.9 | +43.0 |
| 59 | 3699.4 | 80.40 | 3739.5 | +40.0 |
| 60 | 3746.1 | 47.25 | 3785.4 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 7 cm⁻¹.
Provenance
- Releases: layerB_interim_2026-09-25
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-18, 2026-09-25 08:36:58 → 2026-09-25 09:35:02, 3483 s, peak 4.66 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