naphthalene+CHO+COOH C12H8O3
B_0bd2d593f8 · SMILES O=Cc1cc(C(=O)O)c2ccccc2c1 · InChIKey RAVVWCNCAMJRTQ-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1799 cm⁻¹ (5.6 µm), 453 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 | 29.9 | 1.58 | 82.8 | +52.9 |
| 2 | 88.3 | 0.75 | 105.9 | +17.6 |
| 3 | 98.2 | 2.05 | 119.8 | +21.6 |
| 4 | 154.3 | 4.54 | 163.4 | +9.1 |
| 5 | 156.0 | 7.02 | 173.0 | +17.0 |
| 6 | 215.2 | 2.68 | 224.7 | +9.4 |
| 7 | 232.7 | 3.41 | 242.5 | +9.7 |
| 8 | 286.4 | 0.03 | 294.4 | +8.0 |
| 9 | 342.4 | 7.06 | 349.0 | +6.5 |
| 10 | 374.2 | 0.82 | 376.9 | +2.8 |
| 11 | 391.8 | 4.74 | 399.5 | +7.7 |
| 12 | 422.0 | 2.80 | 436.6 | +14.6 |
| 13 | 471.3 | 2.02 | 476.3 | +5.0 |
| 14 | 500.1 | 0.26 | 510.6 | +10.6 |
| 15 | 516.1 | 0.61 | 531.4 | +15.3 |
| 16 | 562.1 | 4.17 | 567.4 | +5.3 |
| 17 | 601.8 | 81.58 | 629.8 | +28.0 |
| 18 | 624.6 | 23.20 | 632.0 | +7.4 |
| 19 | 649.5 | 34.41 | 675.9 | +26.4 |
| 20 | 668.2 | 55.98 | 677.7 | +9.5 |
| 21 | 724.4 | 34.68 | 732.3 | +7.9 |
| 22 | 758.2 | 4.19 | 770.7 | +12.5 |
| 23 | 763.1 | 18.01 | 774.8 | +11.6 |
| 24 | 778.8 | 36.02 | 791.4 | +12.6 |
| 25 | 805.0 | 29.93 | 819.9 | +14.9 |
| 26 | 881.9 | 2.28 | 891.3 | +9.4 |
| 27 | 892.0 | 4.05 | 912.5 | +20.4 |
| 28 | 930.8 | 13.15 | 946.7 | +15.9 |
| 29 | 959.4 | 0.84 | 984.2 | +24.9 |
| 30 | 976.4 | 34.35 | 988.3 | +11.9 |
| 31 | 979.1 | 4.23 | 1010.3 | +31.2 |
| 32 | 1013.4 | 0.52 | 1033.5 | +20.1 |
| 33 | 1023.2 | 11.21 | 1042.9 | +19.7 |
| 34 | 1035.5 | 0.64 | 1053.1 | +17.6 |
| 35 | 1064.3 | 3.65 | 1077.1 | +12.8 |
| 36 | 1152.9 | 143.25 | 1165.6 | +12.7 |
| 37 | 1174.3 | 217.94 | 1172.5 | -1.8 |
| 38 | 1193.1 | 49.58 | 1203.8 | +10.7 |
| 39 | 1208.6 | 76.23 | 1221.9 | +13.3 |
| 40 | 1244.6 | 36.50 | 1248.3 | +3.6 |
| 41 | 1262.2 | 27.64 | 1262.5 | +0.3 |
| 42 | 1305.1 | 22.94 | 1318.8 | +13.7 |
| 43 | 1379.3 | 99.74 | 1385.6 | +6.3 |
| 44 | 1397.5 | 4.74 | 1397.5 | +0.0 |
| 45 | 1402.7 | 20.13 | 1414.4 | +11.8 |
| 46 | 1418.0 | 3.47 | 1421.5 | +3.5 |
| 47 | 1446.7 | 17.82 | 1458.8 | +12.1 |
| 48 | 1476.2 | 0.24 | 1488.9 | +12.7 |
| 49 | 1501.4 | 17.14 | 1519.8 | +18.4 |
| 50 | 1559.2 | 51.17 | 1588.1 | +29.0 |
| 51 | 1622.1 | 22.46 | 1654.3 | +32.2 |
| 52 | 1647.7 | 52.31 | 1680.4 | +32.8 |
| 53 | 1675.0 | 36.36 | 1718.2 | +43.2 |
| 54 | 1798.8 | 453.45 | 1832.0 | +33.2 |
| 55 | 1808.2 | 77.73 | 1843.2 | +34.9 |
| 56 | 2916.4 | 148.24 | 2966.3 | +49.9 |
| 57 | 3187.1 | 0.00 | 3229.7 | +42.6 |
| 58 | 3195.8 | 15.54 | 3238.4 | +42.6 |
| 59 | 3204.4 | 0.54 | 3247.8 | +43.5 |
| 60 | 3211.7 | 26.01 | 3254.0 | +42.3 |
| 61 | 3224.8 | 0.11 | 3269.0 | +44.2 |
| 62 | 3273.7 | 8.25 | 3318.5 | +44.8 |
| 63 | 3701.2 | 90.74 | 3740.8 | +39.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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, 2026-09-26 08:29:56 → 2026-09-26 09:40:57, 4260 s, peak 5.14 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