naphthalene+OH+CONH2 C11H9NO2
B_019f536250 · SMILES NC(=O)c1cccc2cccc(O)c12 · InChIKey BUNFGGNHCCNLOL-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
36 infrared-active bands (500–3500 cm⁻¹); the strongest at 3341 cm⁻¹ (3.0 µm), 595 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 | 62.4 | 0.92 | 76.7 | +14.3 |
| 2 | 77.9 | 4.73 | 105.7 | +27.8 |
| 3 | 156.2 | 0.85 | 172.0 | +15.7 |
| 4 | 198.5 | 3.69 | 210.0 | +11.5 |
| 5 | 253.3 | 4.62 | 263.1 | +9.8 |
| 6 | 268.2 | 20.55 | 277.6 | +9.4 |
| 7 | 313.4 | 7.16 | 317.8 | +4.4 |
| 8 | 349.1 | 75.46 | 359.3 | +10.3 |
| 9 | 354.6 | 112.10 | 410.7 | +56.1 |
| 10 | 402.9 | 5.85 | 415.0 | +12.1 |
| 11 | 477.2 | 2.16 | 482.8 | +5.6 |
| 12 | 484.1 | 0.99 | 496.9 | +12.8 |
| 13 | 504.3 | 2.79 | 513.0 | +8.8 |
| 14 | 520.9 | 0.93 | 531.0 | +10.1 |
| 15 | 552.4 | 1.19 | 558.8 | +6.3 |
| 16 | 577.4 | 9.25 | 588.8 | +11.3 |
| 17 | 604.0 | 11.43 | 622.3 | +18.3 |
| 18 | 634.2 | 5.95 | 646.0 | +11.8 |
| 19 | 651.5 | 0.30 | 666.5 | +15.0 |
| 20 | 665.1 | 15.36 | 679.7 | +14.6 |
| 21 | 741.1 | 52.12 | 757.5 | +16.4 |
| 22 | 770.0 | 3.39 | 783.4 | +13.4 |
| 23 | 779.4 | 10.71 | 790.5 | +11.1 |
| 24 | 799.4 | 15.74 | 805.4 | +6.0 |
| 25 | 803.6 | 122.49 | 818.3 | +14.7 |
| 26 | 820.6 | 54.23 | 835.1 | +14.6 |
| 27 | 837.4 | 16.17 | 855.9 | +18.5 |
| 28 | 891.1 | 0.53 | 911.6 | +20.5 |
| 29 | 935.3 | 0.50 | 959.3 | +24.1 |
| 30 | 969.5 | 0.15 | 996.9 | +27.3 |
| 31 | 983.3 | 1.31 | 1002.7 | +19.4 |
| 32 | 990.0 | 1.26 | 1012.3 | +22.3 |
| 33 | 1063.3 | 6.46 | 1067.7 | +4.4 |
| 34 | 1106.8 | 0.26 | 1124.2 | +17.4 |
| 35 | 1126.8 | 4.48 | 1135.9 | +9.0 |
| 36 | 1145.8 | 1.38 | 1154.1 | +8.3 |
| 37 | 1188.5 | 1.08 | 1178.2 | -10.3 |
| 38 | 1200.4 | 5.82 | 1203.7 | +3.3 |
| 39 | 1234.8 | 24.57 | 1229.5 | -5.3 |
| 40 | 1243.2 | 3.65 | 1246.2 | +3.0 |
| 41 | 1311.3 | 78.06 | 1324.3 | +13.0 |
| 42 | 1346.5 | 43.47 | 1333.7 | -12.8 |
| 43 | 1377.2 | 215.92 | 1392.8 | +15.5 |
| 44 | 1395.3 | 10.45 | 1404.7 | +9.4 |
| 45 | 1422.7 | 49.08 | 1445.5 | +22.8 |
| 46 | 1455.1 | 76.91 | 1468.8 | +13.7 |
| 47 | 1496.5 | 59.37 | 1510.8 | +14.3 |
| 48 | 1504.2 | 32.82 | 1523.7 | +19.5 |
| 49 | 1567.4 | 71.01 | 1597.0 | +29.7 |
| 50 | 1628.1 | 24.06 | 1657.1 | +29.0 |
| 51 | 1637.3 | 150.86 | 1665.7 | +28.4 |
| 52 | 1652.3 | 6.95 | 1677.3 | +25.0 |
| 53 | 1669.3 | 49.20 | 1709.0 | +39.7 |
| 54 | 1733.8 | 276.75 | 1761.8 | +28.0 |
| 55 | 3183.5 | 3.02 | 3227.6 | +44.1 |
| 56 | 3187.2 | 2.72 | 3229.9 | +42.7 |
| 57 | 3200.6 | 7.26 | 3244.4 | +43.9 |
| 58 | 3203.1 | 39.01 | 3246.1 | +43.0 |
| 59 | 3214.5 | 17.71 | 3258.5 | +44.0 |
| 60 | 3219.6 | 9.77 | 3262.3 | +42.7 |
| 61 | 3340.8 | 594.58 | 3387.1 | +46.3 |
| 62 | 3590.9 | 64.52 | 3638.0 | +47.1 |
| 63 | 3718.5 | 37.06 | 3766.5 | +47.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 12 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-hel1-16, 2026-09-25 10:40:18 → 2026-09-25 11:41:55, 3697 s, peak 4.94 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