naphthalene+CHO+COOH C12H8O3
B_63f41681c1 · SMILES O=C(O)C(=O)c1cccc2ccccc12 · InChIKey ACXGUQLILSWMPT-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 1826 cm⁻¹ (5.5 µm), 235 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 | 16.3 | 0.00 | 56.9 | +40.5 |
| 2 | 41.5 | 2.35 | 83.4 | +41.9 |
| 3 | 90.3 | 1.05 | 104.5 | +14.2 |
| 4 | 156.8 | 0.36 | 169.2 | +12.4 |
| 5 | 180.9 | 1.24 | 197.4 | +16.5 |
| 6 | 201.7 | 0.54 | 212.7 | +11.0 |
| 7 | 233.3 | 5.48 | 239.8 | +6.5 |
| 8 | 284.7 | 2.87 | 297.1 | +12.4 |
| 9 | 362.6 | 2.40 | 371.4 | +8.9 |
| 10 | 387.8 | 1.52 | 401.0 | +13.2 |
| 11 | 414.9 | 0.79 | 423.5 | +8.6 |
| 12 | 442.9 | 2.59 | 451.1 | +8.2 |
| 13 | 479.2 | 0.03 | 491.3 | +12.1 |
| 14 | 520.7 | 2.67 | 526.8 | +6.1 |
| 15 | 526.9 | 11.14 | 533.4 | +6.5 |
| 16 | 550.9 | 9.55 | 558.5 | +7.6 |
| 17 | 628.2 | 14.20 | 642.3 | +14.1 |
| 18 | 634.5 | 39.52 | 654.5 | +20.0 |
| 19 | 644.0 | 148.30 | 662.9 | +18.9 |
| 20 | 692.1 | 36.66 | 706.1 | +14.0 |
| 21 | 734.6 | 19.95 | 747.8 | +13.2 |
| 22 | 757.6 | 10.56 | 769.6 | +11.9 |
| 23 | 790.6 | 42.08 | 803.8 | +13.2 |
| 24 | 801.9 | 18.28 | 809.4 | +7.5 |
| 25 | 813.2 | 15.40 | 827.5 | +14.3 |
| 26 | 822.5 | 5.71 | 833.8 | +11.3 |
| 27 | 843.2 | 13.56 | 859.1 | +15.9 |
| 28 | 896.6 | 0.69 | 910.6 | +14.0 |
| 29 | 943.6 | 9.48 | 956.9 | +13.4 |
| 30 | 946.3 | 23.13 | 965.6 | +19.3 |
| 31 | 969.5 | 1.61 | 998.8 | +29.2 |
| 32 | 990.9 | 1.13 | 1019.8 | +28.9 |
| 33 | 1011.6 | 0.54 | 1036.9 | +25.3 |
| 34 | 1060.0 | 1.79 | 1068.0 | +7.9 |
| 35 | 1101.1 | 202.06 | 1109.9 | +8.8 |
| 36 | 1122.9 | 11.89 | 1133.0 | +10.1 |
| 37 | 1179.3 | 49.51 | 1177.2 | -2.1 |
| 38 | 1189.4 | 184.69 | 1199.5 | +10.1 |
| 39 | 1200.4 | 4.77 | 1209.3 | +8.9 |
| 40 | 1225.1 | 24.16 | 1241.7 | +16.7 |
| 41 | 1253.4 | 7.65 | 1250.8 | -2.7 |
| 42 | 1272.7 | 56.97 | 1289.3 | +16.5 |
| 43 | 1310.1 | 18.52 | 1323.7 | +13.6 |
| 44 | 1388.3 | 10.90 | 1373.9 | -14.4 |
| 45 | 1397.6 | 6.63 | 1407.1 | +9.6 |
| 46 | 1406.4 | 19.03 | 1428.0 | +21.6 |
| 47 | 1439.4 | 2.46 | 1450.5 | +11.1 |
| 48 | 1486.3 | 7.73 | 1497.4 | +11.0 |
| 49 | 1509.3 | 9.28 | 1525.7 | +16.4 |
| 50 | 1564.5 | 51.21 | 1593.3 | +28.8 |
| 51 | 1624.7 | 44.03 | 1659.8 | +35.1 |
| 52 | 1649.3 | 10.62 | 1673.6 | +24.3 |
| 53 | 1676.0 | 6.19 | 1718.3 | +42.3 |
| 54 | 1749.4 | 196.40 | 1788.1 | +38.8 |
| 55 | 1825.9 | 235.00 | 1860.8 | +34.8 |
| 56 | 3181.1 | 0.25 | 3224.6 | +43.6 |
| 57 | 3185.7 | 3.91 | 3228.5 | +42.9 |
| 58 | 3193.2 | 19.98 | 3235.8 | +42.6 |
| 59 | 3208.8 | 31.63 | 3251.2 | +42.4 |
| 60 | 3210.1 | 17.05 | 3252.3 | +42.2 |
| 61 | 3244.4 | 1.65 | 3287.8 | +43.4 |
| 62 | 3278.6 | 7.14 | 3323.6 | +44.9 |
| 63 | 3666.9 | 61.14 | 3708.4 | +41.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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-hel1-21, 2026-09-30 15:12:41 → 2026-09-30 16:27:18, 4476 s, peak 5.19 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