naphthalene+COOH+OCH3 C12H10O3
B_3d55f8d1c1 · SMILES COc1c(C(=O)O)ccc2ccccc12 · InChIKey PMJACRPIWSINFF-UHFFFAOYSA-N
finite-difference Hessian noisy
finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.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 1813 cm⁻¹ (5.5 µm), 348 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 | 39.8 | 0.96 | 79.4 | +39.5 |
| 2 | 68.8 | 0.26 | 85.4 | +16.5 |
| 3 | 109.5 | 1.57 | 104.6 | -4.8 |
| 4 | 144.6 | 0.03 | 127.3 | -17.2 |
| 5 | 151.4 | 2.06 | 163.3 | +11.9 |
| 6 | 193.7 | 1.86 | 204.4 | +10.7 |
| 7 | 196.7 | 2.15 | 209.5 | +12.8 |
| 8 | 235.6 | 1.39 | 248.7 | +13.1 |
| 9 | 303.4 | 2.94 | 310.4 | +7.0 |
| 10 | 325.3 | 4.38 | 332.5 | +7.2 |
| 11 | 335.4 | 4.38 | 342.5 | +7.1 |
| 12 | 406.1 | 0.22 | 415.2 | +9.1 |
| 13 | 445.2 | 6.07 | 453.8 | +8.5 |
| 14 | 484.0 | 3.66 | 494.8 | +10.8 |
| 15 | 490.0 | 1.85 | 500.1 | +10.2 |
| 16 | 541.8 | 1.58 | 546.6 | +4.9 |
| 17 | 584.9 | 14.26 | 595.9 | +10.9 |
| 18 | 591.3 | 19.53 | 606.5 | +15.3 |
| 19 | 611.7 | 32.55 | 618.5 | +6.9 |
| 20 | 631.0 | 75.38 | 663.2 | +32.2 |
| 21 | 691.4 | 7.84 | 706.9 | +15.5 |
| 22 | 711.2 | 24.72 | 725.8 | +14.6 |
| 23 | 740.4 | 20.82 | 747.8 | +7.4 |
| 24 | 753.3 | 6.83 | 766.8 | +13.4 |
| 25 | 785.0 | 70.82 | 800.8 | +15.8 |
| 26 | 816.4 | 15.30 | 834.2 | +17.7 |
| 27 | 848.6 | 17.04 | 866.4 | +17.8 |
| 28 | 875.7 | 1.54 | 883.6 | +7.9 |
| 29 | 892.0 | 3.05 | 909.8 | +17.7 |
| 30 | 906.3 | 6.76 | 916.0 | +9.8 |
| 31 | 966.3 | 1.32 | 995.8 | +29.5 |
| 32 | 977.4 | 0.81 | 1008.0 | +30.6 |
| 33 | 999.1 | 0.09 | 1028.6 | +29.5 |
| 34 | 1015.6 | 42.45 | 1033.4 | +17.9 |
| 35 | 1053.8 | 1.56 | 1061.3 | +7.5 |
| 36 | 1115.9 | 143.27 | 1127.9 | +12.0 |
| 37 | 1163.2 | 236.12 | 1162.5 | -0.7 |
| 38 | 1177.4 | 0.89 | 1177.7 | +0.3 |
| 39 | 1182.1 | 26.50 | 1180.5 | -1.6 |
| 40 | 1188.1 | 39.97 | 1188.3 | +0.3 |
| 41 | 1216.3 | 154.11 | 1217.7 | +1.4 |
| 42 | 1217.1 | 2.59 | 1230.3 | +13.1 |
| 43 | 1250.5 | 32.68 | 1251.3 | +0.8 |
| 44 | 1256.8 | 30.75 | 1266.4 | +9.6 |
| 45 | 1293.3 | 22.91 | 1302.7 | +9.5 |
| 46 | 1359.0 | 30.73 | 1358.8 | -0.2 |
| 47 | 1385.1 | 119.89 | 1406.4 | +21.3 |
| 48 | 1416.1 | 20.81 | 1422.2 | +6.1 |
| 49 | 1426.0 | 43.34 | 1433.8 | +7.8 |
| 50 | 1470.1 | 0.61 | 1481.5 | +11.4 |
| 51 | 1496.1 | 17.05 | 1500.7 | +4.6 |
| 52 | 1512.4 | 20.66 | 1521.6 | +9.2 |
| 53 | 1514.8 | 8.85 | 1528.2 | +13.4 |
| 54 | 1534.1 | 4.73 | 1533.6 | -0.5 |
| 55 | 1556.7 | 9.74 | 1583.0 | +26.3 |
| 56 | 1613.8 | 38.64 | 1646.7 | +32.9 |
| 57 | 1654.8 | 34.05 | 1683.2 | +28.4 |
| 58 | 1677.8 | 38.59 | 1722.9 | +45.0 |
| 59 | 1812.8 | 347.82 | 1848.0 | +35.3 |
| 60 | 3042.8 | 54.59 | 3079.6 | +36.7 |
| 61 | 3136.3 | 31.98 | 3180.6 | +44.2 |
| 62 | 3171.0 | 13.79 | 3217.4 | +46.4 |
| 63 | 3182.0 | 0.42 | 3225.2 | +43.2 |
| 64 | 3191.3 | 2.63 | 3234.6 | +43.3 |
| 65 | 3194.0 | 25.43 | 3236.7 | +42.6 |
| 66 | 3207.2 | 29.67 | 3249.7 | +42.5 |
| 67 | 3232.7 | 7.43 | 3276.2 | +43.5 |
| 68 | 3241.1 | 3.53 | 3284.7 | +43.5 |
| 69 | 3698.4 | 82.29 | 3738.6 | +40.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 20 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, 2026-09-29 09:58:05 → 2026-09-29 11:25:03, 5218 s, peak 5.69 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