naphthalene+COOH+CONH2 C12H9NO3
B_498c225e05 · SMILES NC(=O)c1cc(C(=O)O)cc2ccccc12 · InChIKey NNSSSQQHGRJSRN-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1817 cm⁻¹ (5.5 µm), 373 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)
69 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 | 59.5 | 0.46 | 93.1 | +33.6 |
| 2 | 64.1 | 6.68 | 96.6 | +32.5 |
| 3 | 87.7 | 0.66 | 101.7 | +14.0 |
| 4 | 105.1 | 2.04 | 120.4 | +15.3 |
| 5 | 139.7 | 1.54 | 151.0 | +11.2 |
| 6 | 196.3 | 6.64 | 206.1 | +9.8 |
| 7 | 199.9 | 1.43 | 212.7 | +12.7 |
| 8 | 254.7 | 2.93 | 267.2 | +12.5 |
| 9 | 323.7 | 27.31 | 331.2 | +7.5 |
| 10 | 331.4 | 33.23 | 336.8 | +5.4 |
| 11 | 344.1 | 137.49 | 374.4 | +30.3 |
| 12 | 367.2 | 4.04 | 384.9 | +17.7 |
| 13 | 395.7 | 2.01 | 404.2 | +8.5 |
| 14 | 443.4 | 1.10 | 452.1 | +8.6 |
| 15 | 489.8 | 3.07 | 505.1 | +15.3 |
| 16 | 502.8 | 11.18 | 512.1 | +9.2 |
| 17 | 529.2 | 8.18 | 534.6 | +5.4 |
| 18 | 568.6 | 52.68 | 585.8 | +17.3 |
| 19 | 594.8 | 10.79 | 603.0 | +8.2 |
| 20 | 600.8 | 30.47 | 612.7 | +11.9 |
| 21 | 609.2 | 11.36 | 623.3 | +14.1 |
| 22 | 639.7 | 61.03 | 660.4 | +20.6 |
| 23 | 657.5 | 44.29 | 678.9 | +21.4 |
| 24 | 685.5 | 15.97 | 695.8 | +10.3 |
| 25 | 742.1 | 5.91 | 752.5 | +10.5 |
| 26 | 761.9 | 2.02 | 772.5 | +10.7 |
| 27 | 778.4 | 11.25 | 791.5 | +13.1 |
| 28 | 788.1 | 67.66 | 804.1 | +16.0 |
| 29 | 811.0 | 17.52 | 827.3 | +16.3 |
| 30 | 875.9 | 0.50 | 883.8 | +7.9 |
| 31 | 887.3 | 2.04 | 901.9 | +14.6 |
| 32 | 921.7 | 0.33 | 932.3 | +10.6 |
| 33 | 940.7 | 6.76 | 958.7 | +18.0 |
| 34 | 962.5 | 5.91 | 982.5 | +20.0 |
| 35 | 973.0 | 5.32 | 1001.3 | +28.3 |
| 36 | 1005.2 | 0.34 | 1030.6 | +25.4 |
| 37 | 1021.9 | 4.60 | 1032.3 | +10.4 |
| 38 | 1062.1 | 6.75 | 1071.1 | +9.0 |
| 39 | 1102.8 | 6.36 | 1116.1 | +13.3 |
| 40 | 1130.4 | 57.23 | 1137.7 | +7.3 |
| 41 | 1171.6 | 117.96 | 1176.8 | +5.2 |
| 42 | 1192.2 | 79.66 | 1182.3 | -9.9 |
| 43 | 1204.2 | 163.66 | 1219.0 | +14.8 |
| 44 | 1240.7 | 23.98 | 1247.0 | +6.3 |
| 45 | 1255.1 | 13.50 | 1252.7 | -2.4 |
| 46 | 1296.8 | 32.77 | 1304.2 | +7.4 |
| 47 | 1353.5 | 190.75 | 1371.2 | +17.8 |
| 48 | 1390.4 | 94.86 | 1379.9 | -10.5 |
| 49 | 1396.8 | 15.68 | 1412.3 | +15.4 |
| 50 | 1413.9 | 8.68 | 1421.5 | +7.6 |
| 51 | 1437.2 | 45.41 | 1454.6 | +17.4 |
| 52 | 1470.6 | 35.27 | 1487.0 | +16.4 |
| 53 | 1500.5 | 21.96 | 1519.2 | +18.7 |
| 54 | 1557.7 | 12.53 | 1586.0 | +28.3 |
| 55 | 1626.5 | 7.32 | 1653.5 | +27.0 |
| 56 | 1638.4 | 144.62 | 1659.4 | +21.0 |
| 57 | 1654.4 | 5.88 | 1683.3 | +28.9 |
| 58 | 1676.2 | 13.75 | 1719.9 | +43.7 |
| 59 | 1776.8 | 246.24 | 1809.1 | +32.3 |
| 60 | 1817.3 | 373.26 | 1851.9 | +34.6 |
| 61 | 3183.4 | 0.81 | 3226.4 | +43.0 |
| 62 | 3194.1 | 16.93 | 3236.8 | +42.7 |
| 63 | 3209.4 | 28.51 | 3252.0 | +42.6 |
| 64 | 3218.3 | 1.46 | 3261.9 | +43.6 |
| 65 | 3227.3 | 1.73 | 3272.1 | +44.9 |
| 66 | 3258.5 | 4.37 | 3302.9 | +44.4 |
| 67 | 3586.2 | 46.77 | 3634.2 | +48.0 |
| 68 | 3699.5 | 87.33 | 3739.2 | +39.7 |
| 69 | 3711.5 | 30.65 | 3759.9 | +48.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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 09:03:34 → 2026-09-29 10:32:52, 5357 s, peak 5.7 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