naphthalene+OH+CONH2 C11H9NO2
B_07969cf859 · SMILES NC(=O)c1ccc2cccc(O)c2c1 · InChIKey ZHYMZEFAFJGEIF-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 1370 cm⁻¹ (7.3 µm), 298 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 | 58.7 | 9.36 | 86.0 | +27.2 |
| 2 | 70.3 | 4.34 | 92.5 | +22.2 |
| 3 | 147.6 | 4.46 | 158.4 | +10.8 |
| 4 | 156.5 | 11.70 | 175.1 | +18.6 |
| 5 | 193.9 | 2.06 | 210.6 | +16.6 |
| 6 | 246.3 | 79.73 | 294.7 | +48.5 |
| 7 | 285.3 | 5.10 | 306.4 | +21.1 |
| 8 | 307.4 | 6.52 | 327.7 | +20.4 |
| 9 | 328.7 | 0.44 | 335.1 | +6.3 |
| 10 | 413.0 | 185.62 | 435.8 | +22.8 |
| 11 | 431.3 | 20.18 | 444.5 | +13.2 |
| 12 | 459.9 | 15.97 | 467.9 | +8.0 |
| 13 | 479.1 | 19.34 | 494.8 | +15.7 |
| 14 | 521.3 | 9.42 | 527.2 | +5.9 |
| 15 | 526.2 | 2.88 | 530.8 | +4.5 |
| 16 | 544.4 | 5.38 | 550.8 | +6.5 |
| 17 | 561.6 | 39.03 | 581.9 | +20.3 |
| 18 | 577.9 | 2.16 | 593.0 | +15.1 |
| 19 | 597.4 | 25.79 | 606.3 | +8.9 |
| 20 | 657.8 | 10.37 | 675.1 | +17.3 |
| 21 | 700.0 | 20.78 | 709.4 | +9.4 |
| 22 | 735.4 | 13.33 | 742.8 | +7.4 |
| 23 | 756.7 | 6.68 | 768.8 | +12.2 |
| 24 | 761.5 | 24.80 | 777.4 | +15.9 |
| 25 | 797.4 | 33.69 | 814.0 | +16.6 |
| 26 | 849.1 | 33.36 | 865.6 | +16.5 |
| 27 | 872.0 | 1.93 | 878.9 | +6.9 |
| 28 | 891.5 | 0.47 | 912.2 | +20.7 |
| 29 | 910.2 | 8.80 | 923.9 | +13.7 |
| 30 | 916.0 | 3.71 | 939.4 | +23.5 |
| 31 | 965.7 | 0.06 | 995.6 | +29.9 |
| 32 | 974.2 | 0.78 | 1005.4 | +31.2 |
| 33 | 1066.7 | 0.65 | 1074.5 | +7.8 |
| 34 | 1106.6 | 17.64 | 1114.2 | +7.6 |
| 35 | 1108.5 | 7.61 | 1122.6 | +14.1 |
| 36 | 1154.2 | 6.36 | 1163.3 | +9.0 |
| 37 | 1192.8 | 3.10 | 1176.3 | -16.5 |
| 38 | 1197.4 | 69.09 | 1200.9 | +3.6 |
| 39 | 1219.1 | 107.87 | 1225.4 | +6.3 |
| 40 | 1259.5 | 18.79 | 1256.9 | -2.6 |
| 41 | 1302.2 | 42.92 | 1307.3 | +5.2 |
| 42 | 1324.9 | 34.27 | 1328.3 | +3.3 |
| 43 | 1369.7 | 297.96 | 1386.1 | +16.4 |
| 44 | 1397.3 | 119.86 | 1411.2 | +13.9 |
| 45 | 1420.9 | 13.12 | 1430.0 | +9.1 |
| 46 | 1440.1 | 1.89 | 1438.3 | -1.8 |
| 47 | 1493.7 | 44.02 | 1508.7 | +15.0 |
| 48 | 1510.9 | 56.39 | 1529.8 | +18.9 |
| 49 | 1566.4 | 24.35 | 1593.5 | +27.2 |
| 50 | 1627.5 | 33.53 | 1659.9 | +32.3 |
| 51 | 1647.4 | 164.12 | 1666.9 | +19.5 |
| 52 | 1657.4 | 24.51 | 1686.6 | +29.2 |
| 53 | 1688.5 | 40.47 | 1733.3 | +44.8 |
| 54 | 1782.0 | 249.67 | 1812.8 | +30.8 |
| 55 | 3182.1 | 6.77 | 3227.7 | +45.6 |
| 56 | 3183.6 | 4.92 | 3230.6 | +47.0 |
| 57 | 3188.4 | 0.95 | 3231.7 | +43.3 |
| 58 | 3203.0 | 15.29 | 3246.7 | +43.7 |
| 59 | 3204.9 | 31.52 | 3248.4 | +43.5 |
| 60 | 3220.6 | 9.83 | 3263.1 | +42.4 |
| 61 | 3579.4 | 42.02 | 3628.0 | +48.5 |
| 62 | 3697.7 | 28.39 | 3746.8 | +49.2 |
| 63 | 3767.9 | 33.91 | 3807.1 | +39.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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-hel1-18, 2026-09-25 21:22:52 → 2026-09-25 22:22:21, 3569 s, peak 4.58 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