naphthalene+NH2+COOH C11H9NO2
B_333dfff155 · SMILES Nc1cccc2c(C(=O)O)cccc12 · InChIKey FPKNJPIDCMAIDW-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1798 cm⁻¹ (5.6 µm), 335 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 | -6.0 | 0.00 | 68.7 | +74.7 |
| 2 | 68.8 | 0.35 | 85.3 | +16.5 |
| 3 | 170.8 | 1.29 | 184.8 | +13.9 |
| 4 | 185.4 | 0.65 | 194.1 | +8.7 |
| 5 | 216.7 | 0.39 | 226.5 | +9.8 |
| 6 | 260.0 | 8.62 | 268.0 | +8.0 |
| 7 | 288.7 | 12.57 | 298.4 | +9.8 |
| 8 | 329.6 | 13.54 | 352.9 | +23.3 |
| 9 | 363.9 | 3.93 | 372.7 | +8.8 |
| 10 | 396.1 | 9.91 | 404.6 | +8.5 |
| 11 | 452.5 | 6.33 | 465.5 | +13.1 |
| 12 | 479.7 | 1.82 | 489.2 | +9.6 |
| 13 | 504.6 | 5.11 | 509.1 | +4.5 |
| 14 | 519.4 | 1.14 | 525.7 | +6.2 |
| 15 | 571.5 | 5.41 | 577.6 | +6.1 |
| 16 | 581.0 | 27.25 | 593.5 | +12.5 |
| 17 | 602.1 | 8.97 | 609.3 | +7.2 |
| 18 | 611.4 | 73.15 | 635.7 | +24.3 |
| 19 | 659.7 | 101.81 | 685.5 | +25.8 |
| 20 | 690.5 | 76.09 | 702.6 | +12.1 |
| 21 | 711.8 | 211.78 | 723.8 | +12.0 |
| 22 | 747.8 | 7.58 | 756.3 | +8.5 |
| 23 | 776.0 | 40.77 | 794.9 | +18.9 |
| 24 | 801.3 | 27.98 | 806.9 | +5.5 |
| 25 | 805.3 | 62.37 | 817.0 | +11.7 |
| 26 | 847.4 | 6.22 | 863.4 | +15.9 |
| 27 | 857.2 | 5.14 | 867.6 | +10.4 |
| 28 | 877.5 | 5.15 | 899.5 | +22.0 |
| 29 | 907.1 | 4.84 | 917.1 | +10.0 |
| 30 | 958.0 | 1.71 | 976.5 | +18.5 |
| 31 | 972.5 | 0.54 | 1004.2 | +31.7 |
| 32 | 991.9 | 0.63 | 1016.7 | +24.7 |
| 33 | 1077.0 | 11.65 | 1090.8 | +13.8 |
| 34 | 1108.0 | 50.85 | 1112.7 | +4.7 |
| 35 | 1138.4 | 39.57 | 1149.4 | +11.0 |
| 36 | 1163.3 | 6.59 | 1167.5 | +4.1 |
| 37 | 1194.8 | 100.97 | 1204.5 | +9.7 |
| 38 | 1213.3 | 132.24 | 1219.1 | +5.8 |
| 39 | 1220.3 | 0.20 | 1229.0 | +8.7 |
| 40 | 1244.6 | 65.30 | 1252.0 | +7.4 |
| 41 | 1265.1 | 18.60 | 1269.7 | +4.6 |
| 42 | 1319.8 | 49.11 | 1329.5 | +9.6 |
| 43 | 1370.8 | 51.08 | 1375.5 | +4.7 |
| 44 | 1392.7 | 7.76 | 1390.0 | -2.6 |
| 45 | 1404.9 | 55.78 | 1421.5 | +16.6 |
| 46 | 1456.2 | 14.05 | 1467.1 | +10.8 |
| 47 | 1477.3 | 3.19 | 1492.2 | +14.9 |
| 48 | 1511.5 | 53.87 | 1529.0 | +17.5 |
| 49 | 1574.9 | 7.05 | 1605.0 | +30.1 |
| 50 | 1633.9 | 103.07 | 1666.5 | +32.6 |
| 51 | 1644.2 | 5.40 | 1671.2 | +27.0 |
| 52 | 1670.9 | 15.58 | 1709.8 | +38.9 |
| 53 | 1700.8 | 112.95 | 1724.4 | +23.7 |
| 54 | 1797.6 | 334.52 | 1831.6 | +34.0 |
| 55 | 3173.3 | 20.72 | 3217.1 | +43.8 |
| 56 | 3195.2 | 25.20 | 3238.4 | +43.2 |
| 57 | 3196.4 | 5.43 | 3240.2 | +43.8 |
| 58 | 3214.2 | 17.97 | 3259.1 | +44.9 |
| 59 | 3234.3 | 2.74 | 3277.8 | +43.5 |
| 60 | 3293.0 | 5.06 | 3337.2 | +44.2 |
| 61 | 3536.8 | 6.50 | 3586.4 | +49.6 |
| 62 | 3629.3 | 8.30 | 3680.6 | +51.3 |
| 63 | 3681.0 | 70.64 | 3722.2 | +41.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 13 cm⁻¹; wb97x max |Δω| 6 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-hel1-16, 2026-09-29 01:33:31 → 2026-09-29 02:34:08, 3636 s, peak 4.75 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