naphthalene+CH3+COOH C12H10O2
B_040c7f9490 · SMILES Cc1cccc2cccc(C(=O)O)c12 · InChIKey FLBHUCKQJRXXQB-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1819 cm⁻¹ (5.5 µm), 259 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)
66 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 | 51.4 | 0.71 | 77.5 | +26.1 |
| 2 | 84.1 | 1.81 | 101.0 | +17.0 |
| 3 | 151.4 | 0.11 | 166.2 | +14.7 |
| 4 | 184.8 | 4.12 | 194.9 | +10.2 |
| 5 | 199.1 | 0.28 | 206.8 | +7.7 |
| 6 | 243.5 | 1.85 | 251.7 | +8.3 |
| 7 | 270.8 | 0.83 | 277.0 | +6.2 |
| 8 | 318.6 | 2.32 | 333.4 | +14.8 |
| 9 | 327.7 | 2.25 | 334.3 | +6.6 |
| 10 | 385.3 | 0.50 | 394.1 | +8.9 |
| 11 | 470.4 | 0.16 | 475.5 | +5.1 |
| 12 | 480.9 | 0.38 | 491.5 | +10.6 |
| 13 | 487.9 | 0.67 | 497.4 | +9.5 |
| 14 | 524.3 | 0.93 | 532.7 | +8.4 |
| 15 | 529.7 | 2.16 | 535.3 | +5.6 |
| 16 | 573.9 | 11.58 | 581.1 | +7.2 |
| 17 | 607.6 | 4.25 | 617.4 | +9.8 |
| 18 | 634.9 | 47.58 | 656.8 | +21.9 |
| 19 | 660.6 | 59.71 | 681.5 | +21.0 |
| 20 | 673.3 | 27.27 | 693.7 | +20.4 |
| 21 | 768.0 | 17.97 | 779.9 | +11.9 |
| 22 | 777.9 | 4.17 | 792.7 | +14.8 |
| 23 | 794.2 | 47.57 | 807.5 | +13.3 |
| 24 | 804.5 | 0.16 | 809.9 | +5.5 |
| 25 | 806.2 | 19.87 | 818.7 | +12.5 |
| 26 | 841.6 | 27.24 | 859.8 | +18.1 |
| 27 | 910.0 | 0.53 | 927.8 | +17.8 |
| 28 | 938.8 | 2.36 | 960.9 | +22.1 |
| 29 | 956.2 | 6.52 | 968.7 | +12.5 |
| 30 | 973.7 | 0.52 | 1003.8 | +30.1 |
| 31 | 986.0 | 1.72 | 1016.0 | +30.1 |
| 32 | 1021.9 | 10.65 | 1030.5 | +8.6 |
| 33 | 1071.4 | 9.89 | 1071.5 | +0.1 |
| 34 | 1079.5 | 5.66 | 1087.3 | +7.8 |
| 35 | 1122.5 | 34.74 | 1131.7 | +9.3 |
| 36 | 1134.8 | 1.37 | 1142.6 | +7.8 |
| 37 | 1170.7 | 201.01 | 1173.8 | +3.1 |
| 38 | 1198.5 | 36.87 | 1203.8 | +5.3 |
| 39 | 1203.8 | 97.34 | 1220.3 | +16.5 |
| 40 | 1249.9 | 18.86 | 1243.8 | -6.1 |
| 41 | 1254.0 | 16.18 | 1265.0 | +11.1 |
| 42 | 1286.1 | 2.57 | 1297.7 | +11.7 |
| 43 | 1371.7 | 59.91 | 1370.0 | -1.7 |
| 44 | 1385.2 | 3.29 | 1388.3 | +3.1 |
| 45 | 1394.5 | 6.65 | 1404.3 | +9.8 |
| 46 | 1421.1 | 17.66 | 1439.9 | +18.8 |
| 47 | 1446.8 | 1.51 | 1458.0 | +11.3 |
| 48 | 1475.3 | 0.06 | 1484.0 | +8.7 |
| 49 | 1506.2 | 10.05 | 1521.8 | +15.6 |
| 50 | 1514.1 | 13.67 | 1526.6 | +12.5 |
| 51 | 1532.7 | 9.95 | 1539.5 | +6.8 |
| 52 | 1562.7 | 27.48 | 1595.3 | +32.7 |
| 53 | 1631.2 | 1.48 | 1667.6 | +36.3 |
| 54 | 1653.5 | 7.99 | 1677.7 | +24.3 |
| 55 | 1669.1 | 1.37 | 1710.8 | +41.8 |
| 56 | 1819.4 | 258.75 | 1854.2 | +34.9 |
| 57 | 3055.8 | 25.54 | 3092.1 | +36.3 |
| 58 | 3116.6 | 19.92 | 3165.4 | +48.8 |
| 59 | 3143.2 | 5.93 | 3194.2 | +51.0 |
| 60 | 3179.4 | 3.72 | 3223.0 | +43.6 |
| 61 | 3182.9 | 2.46 | 3226.7 | +43.8 |
| 62 | 3187.7 | 21.11 | 3231.0 | +43.3 |
| 63 | 3205.1 | 20.75 | 3248.0 | +42.9 |
| 64 | 3206.1 | 30.53 | 3249.0 | +42.9 |
| 65 | 3223.2 | 8.67 | 3266.6 | +43.5 |
| 66 | 3677.7 | 58.30 | 3719.0 | +41.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 8 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, 2026-09-27 14:35:56 → 2026-09-27 15:43:38, 4062 s, peak 5.01 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