naphthalene+COOH+CONH2 C12H9NO3
B_420d34d101 · SMILES NC(=O)c1ccc2cccc(C(=O)O)c2c1 · InChIKey JMMCMXIITUVNJA-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1805 cm⁻¹ (5.5 µm), 341 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 | 33.0 | 1.78 | 76.8 | +43.8 |
| 2 | 53.9 | 6.50 | 87.6 | +33.7 |
| 3 | 73.0 | 1.87 | 92.0 | +19.0 |
| 4 | 121.7 | 0.54 | 129.8 | +8.1 |
| 5 | 136.5 | 2.31 | 149.9 | +13.4 |
| 6 | 195.1 | 0.61 | 205.1 | +10.0 |
| 7 | 236.0 | 4.57 | 246.5 | +10.5 |
| 8 | 254.4 | 2.53 | 267.2 | +12.8 |
| 9 | 314.0 | 1.03 | 319.2 | +5.3 |
| 10 | 344.0 | 4.34 | 353.0 | +9.0 |
| 11 | 384.1 | 5.54 | 388.7 | +4.7 |
| 12 | 402.0 | 3.59 | 414.2 | +12.2 |
| 13 | 430.4 | 177.83 | 455.2 | +24.8 |
| 14 | 464.4 | 2.48 | 472.3 | +7.9 |
| 15 | 474.6 | 22.50 | 486.1 | +11.6 |
| 16 | 516.8 | 10.25 | 527.8 | +11.0 |
| 17 | 536.9 | 0.59 | 545.8 | +8.9 |
| 18 | 563.6 | 32.74 | 578.6 | +15.0 |
| 19 | 576.2 | 9.54 | 583.0 | +6.8 |
| 20 | 583.8 | 44.23 | 592.4 | +8.6 |
| 21 | 619.6 | 26.08 | 643.4 | +23.8 |
| 22 | 649.0 | 51.49 | 658.8 | +9.8 |
| 23 | 662.6 | 62.66 | 688.6 | +26.0 |
| 24 | 703.0 | 26.86 | 711.6 | +8.6 |
| 25 | 727.0 | 16.09 | 736.1 | +9.1 |
| 26 | 755.4 | 3.39 | 770.1 | +14.7 |
| 27 | 770.3 | 1.71 | 782.7 | +12.4 |
| 28 | 784.4 | 92.55 | 801.7 | +17.3 |
| 29 | 821.4 | 0.69 | 836.2 | +14.8 |
| 30 | 863.8 | 24.32 | 874.7 | +10.9 |
| 31 | 865.6 | 4.71 | 880.4 | +14.8 |
| 32 | 891.2 | 0.77 | 900.8 | +9.6 |
| 33 | 957.2 | 1.00 | 975.3 | +18.1 |
| 34 | 965.3 | 9.03 | 978.9 | +13.6 |
| 35 | 971.5 | 0.26 | 996.7 | +25.2 |
| 36 | 998.5 | 1.44 | 1028.7 | +30.2 |
| 37 | 1028.9 | 7.03 | 1039.4 | +10.6 |
| 38 | 1099.2 | 29.31 | 1107.3 | +8.2 |
| 39 | 1108.5 | 14.26 | 1125.3 | +16.8 |
| 40 | 1142.4 | 18.18 | 1156.6 | +14.3 |
| 41 | 1171.3 | 73.39 | 1179.4 | +8.2 |
| 42 | 1192.1 | 0.54 | 1187.0 | -5.2 |
| 43 | 1210.7 | 116.91 | 1225.1 | +14.4 |
| 44 | 1238.6 | 77.00 | 1237.1 | -1.5 |
| 45 | 1255.6 | 12.41 | 1268.1 | +12.5 |
| 46 | 1292.2 | 16.50 | 1300.3 | +8.1 |
| 47 | 1363.4 | 255.04 | 1363.1 | -0.3 |
| 48 | 1372.4 | 69.59 | 1389.2 | +16.8 |
| 49 | 1390.5 | 67.97 | 1407.2 | +16.8 |
| 50 | 1409.9 | 14.09 | 1413.0 | +3.1 |
| 51 | 1418.2 | 5.53 | 1429.1 | +10.9 |
| 52 | 1488.0 | 26.47 | 1508.8 | +20.8 |
| 53 | 1499.4 | 10.84 | 1516.5 | +17.2 |
| 54 | 1559.1 | 5.40 | 1586.8 | +27.7 |
| 55 | 1622.7 | 39.28 | 1658.2 | +35.5 |
| 56 | 1646.0 | 143.71 | 1665.2 | +19.2 |
| 57 | 1653.1 | 30.52 | 1680.9 | +27.8 |
| 58 | 1675.8 | 8.03 | 1722.3 | +46.6 |
| 59 | 1789.2 | 217.87 | 1820.3 | +31.1 |
| 60 | 1805.5 | 341.30 | 1839.1 | +33.6 |
| 61 | 3183.1 | 1.26 | 3227.5 | +44.3 |
| 62 | 3186.9 | 8.99 | 3229.8 | +42.8 |
| 63 | 3205.9 | 19.06 | 3250.2 | +44.3 |
| 64 | 3208.2 | 20.87 | 3250.7 | +42.5 |
| 65 | 3233.1 | 2.25 | 3276.3 | +43.2 |
| 66 | 3287.6 | 8.25 | 3333.5 | +45.9 |
| 67 | 3574.3 | 39.95 | 3622.9 | +48.6 |
| 68 | 3684.4 | 75.78 | 3724.6 | +40.2 |
| 69 | 3692.3 | 27.10 | 3741.4 | +49.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-14, 2026-09-29 15:37:23 → 2026-09-29 17:11:40, 5656 s, peak 5.78 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