naphthalene+CHO+COOH C12H8O3
B_1f4942051b · SMILES O=Cc1c(C(=O)O)ccc2ccccc12 · InChIKey RGGHXPRTDDSSAX-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 1805 cm⁻¹ (5.5 µm), 267 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 | 39.3 | 0.92 | 72.6 | +33.3 |
| 2 | 62.5 | 0.99 | 92.9 | +30.4 |
| 3 | 98.5 | 1.40 | 118.3 | +19.7 |
| 4 | 120.0 | 0.69 | 136.1 | +16.1 |
| 5 | 202.5 | 0.42 | 212.2 | +9.7 |
| 6 | 214.6 | 5.47 | 226.3 | +11.8 |
| 7 | 246.6 | 1.10 | 261.0 | +14.4 |
| 8 | 322.8 | 3.37 | 326.1 | +3.3 |
| 9 | 332.5 | 8.07 | 347.8 | +15.3 |
| 10 | 370.3 | 0.96 | 377.9 | +7.6 |
| 11 | 394.7 | 3.95 | 402.7 | +8.0 |
| 12 | 421.0 | 3.03 | 432.4 | +11.4 |
| 13 | 481.8 | 9.77 | 494.7 | +12.9 |
| 14 | 517.6 | 5.06 | 525.3 | +7.7 |
| 15 | 537.9 | 3.18 | 546.2 | +8.4 |
| 16 | 571.3 | 33.89 | 578.1 | +6.9 |
| 17 | 580.0 | 4.62 | 586.9 | +7.0 |
| 18 | 605.9 | 47.78 | 632.2 | +26.3 |
| 19 | 652.5 | 30.04 | 667.7 | +15.2 |
| 20 | 671.0 | 31.94 | 692.1 | +21.1 |
| 21 | 728.3 | 15.19 | 737.6 | +9.3 |
| 22 | 729.6 | 38.26 | 739.0 | +9.4 |
| 23 | 753.3 | 7.18 | 765.7 | +12.5 |
| 24 | 783.4 | 65.05 | 797.2 | +13.8 |
| 25 | 803.5 | 20.04 | 820.9 | +17.4 |
| 26 | 852.8 | 18.32 | 865.4 | +12.7 |
| 27 | 869.5 | 4.57 | 877.4 | +7.8 |
| 28 | 893.3 | 4.36 | 909.0 | +15.7 |
| 29 | 936.7 | 17.60 | 947.8 | +11.1 |
| 30 | 969.2 | 0.98 | 998.9 | +29.7 |
| 31 | 985.2 | 1.37 | 1012.4 | +27.1 |
| 32 | 999.9 | 4.22 | 1021.7 | +21.9 |
| 33 | 1005.8 | 0.31 | 1032.2 | +26.4 |
| 34 | 1060.5 | 0.31 | 1070.5 | +9.9 |
| 35 | 1072.6 | 32.86 | 1087.5 | +14.9 |
| 36 | 1168.3 | 259.19 | 1172.0 | +3.8 |
| 37 | 1183.0 | 17.76 | 1192.5 | +9.5 |
| 38 | 1196.3 | 56.69 | 1197.8 | +1.5 |
| 39 | 1212.0 | 20.71 | 1217.4 | +5.4 |
| 40 | 1220.8 | 154.99 | 1241.4 | +20.6 |
| 41 | 1253.3 | 6.27 | 1252.4 | -0.9 |
| 42 | 1300.3 | 0.43 | 1311.3 | +11.0 |
| 43 | 1363.8 | 10.05 | 1363.1 | -0.8 |
| 44 | 1385.3 | 57.99 | 1405.2 | +19.9 |
| 45 | 1407.6 | 29.83 | 1417.0 | +9.5 |
| 46 | 1418.2 | 51.31 | 1427.9 | +9.7 |
| 47 | 1457.3 | 8.82 | 1458.9 | +1.6 |
| 48 | 1474.8 | 7.90 | 1489.7 | +14.9 |
| 49 | 1510.3 | 41.29 | 1526.7 | +16.3 |
| 50 | 1560.0 | 14.13 | 1588.3 | +28.3 |
| 51 | 1610.0 | 11.67 | 1644.1 | +34.1 |
| 52 | 1647.0 | 28.73 | 1677.3 | +30.3 |
| 53 | 1674.5 | 3.43 | 1716.8 | +42.4 |
| 54 | 1786.0 | 162.88 | 1821.8 | +35.8 |
| 55 | 1805.3 | 266.52 | 1841.9 | +36.6 |
| 56 | 3022.6 | 67.21 | 3074.5 | +51.9 |
| 57 | 3183.3 | 0.42 | 3226.5 | +43.2 |
| 58 | 3190.5 | 5.88 | 3233.5 | +43.0 |
| 59 | 3196.0 | 22.28 | 3238.4 | +42.4 |
| 60 | 3210.6 | 27.39 | 3252.9 | +42.3 |
| 61 | 3241.4 | 2.73 | 3284.5 | +43.0 |
| 62 | 3266.8 | 4.66 | 3311.4 | +44.6 |
| 63 | 3694.1 | 93.52 | 3733.7 | +39.6 |
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-hel1-18, 2026-09-28 16:59:16 → 2026-09-28 18:07:21, 4084 s, peak 5.07 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