naphthalene+OCH3+OCH3 C12H12O2
B_0ae9a0319f · SMILES COc1ccc2cccc(OC)c2c1 · InChIKey SNJIXGITYNNHDO-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
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1313 cm⁻¹ (7.6 µm), 258 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)
72 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 | 64.1 | 6.03 | 93.6 | +29.5 |
| 2 | 82.7 | 2.94 | 103.9 | +21.2 |
| 3 | 111.8 | 0.01 | 135.5 | +23.8 |
| 4 | 156.4 | 2.60 | 165.0 | +8.6 |
| 5 | 183.1 | 0.08 | 193.3 | +10.2 |
| 6 | 208.5 | 0.96 | 230.7 | +22.2 |
| 7 | 249.8 | 0.01 | 265.1 | +15.3 |
| 8 | 254.4 | 0.45 | 286.1 | +31.7 |
| 9 | 280.7 | 1.30 | 305.8 | +25.2 |
| 10 | 331.7 | 2.13 | 339.7 | +8.0 |
| 11 | 348.2 | 1.58 | 359.7 | +11.5 |
| 12 | 375.1 | 0.53 | 377.9 | +2.8 |
| 13 | 439.8 | 0.88 | 451.0 | +11.3 |
| 14 | 466.9 | 3.98 | 472.9 | +6.0 |
| 15 | 523.1 | 1.29 | 526.7 | +3.6 |
| 16 | 538.6 | 0.71 | 551.5 | +12.9 |
| 17 | 558.6 | 4.65 | 565.0 | +6.4 |
| 18 | 581.4 | 3.86 | 592.2 | +10.9 |
| 19 | 611.2 | 8.04 | 617.9 | +6.7 |
| 20 | 676.5 | 0.18 | 692.6 | +16.1 |
| 21 | 713.1 | 10.95 | 718.5 | +5.3 |
| 22 | 737.8 | 10.69 | 744.9 | +7.0 |
| 23 | 750.5 | 16.85 | 762.5 | +12.0 |
| 24 | 785.7 | 1.06 | 801.1 | +15.4 |
| 25 | 832.1 | 57.83 | 848.6 | +16.5 |
| 26 | 868.9 | 5.99 | 876.1 | +7.1 |
| 27 | 869.8 | 0.01 | 891.7 | +21.9 |
| 28 | 896.7 | 18.05 | 911.4 | +14.6 |
| 29 | 917.4 | 3.86 | 927.6 | +10.2 |
| 30 | 944.3 | 0.00 | 973.3 | +29.0 |
| 31 | 956.7 | 1.27 | 992.8 | +36.0 |
| 32 | 1026.3 | 10.58 | 1037.6 | +11.3 |
| 33 | 1084.0 | 42.87 | 1099.8 | +15.8 |
| 34 | 1101.5 | 20.04 | 1106.9 | +5.3 |
| 35 | 1139.0 | 157.13 | 1150.6 | +11.6 |
| 36 | 1184.0 | 0.68 | 1178.5 | -5.5 |
| 37 | 1186.2 | 0.91 | 1192.1 | +5.9 |
| 38 | 1189.0 | 4.16 | 1194.2 | +5.2 |
| 39 | 1197.6 | 27.47 | 1202.4 | +4.8 |
| 40 | 1213.3 | 3.15 | 1217.7 | +4.4 |
| 41 | 1228.7 | 2.82 | 1232.7 | +4.0 |
| 42 | 1249.1 | 47.47 | 1245.3 | -3.8 |
| 43 | 1268.2 | 42.97 | 1274.9 | +6.7 |
| 44 | 1304.2 | 219.28 | 1310.0 | +5.8 |
| 45 | 1313.3 | 257.77 | 1329.3 | +15.9 |
| 46 | 1374.0 | 0.54 | 1366.2 | -7.8 |
| 47 | 1421.8 | 8.24 | 1428.0 | +6.2 |
| 48 | 1434.2 | 50.74 | 1438.6 | +4.4 |
| 49 | 1486.3 | 32.60 | 1495.5 | +9.1 |
| 50 | 1490.3 | 64.92 | 1501.8 | +11.5 |
| 51 | 1505.8 | 0.84 | 1516.4 | +10.6 |
| 52 | 1519.5 | 11.27 | 1529.3 | +9.8 |
| 53 | 1520.2 | 64.17 | 1536.3 | +16.1 |
| 54 | 1522.2 | 5.05 | 1536.7 | +14.4 |
| 55 | 1535.6 | 37.55 | 1546.1 | +10.5 |
| 56 | 1537.7 | 6.25 | 1549.0 | +11.3 |
| 57 | 1568.5 | 67.55 | 1595.8 | +27.3 |
| 58 | 1627.9 | 46.61 | 1660.1 | +32.2 |
| 59 | 1660.4 | 89.78 | 1686.1 | +25.7 |
| 60 | 1688.1 | 55.62 | 1733.2 | +45.1 |
| 61 | 3021.1 | 83.66 | 3057.7 | +36.6 |
| 62 | 3025.2 | 55.40 | 3061.6 | +36.4 |
| 63 | 3078.9 | 46.48 | 3127.3 | +48.4 |
| 64 | 3083.6 | 44.23 | 3132.2 | +48.5 |
| 65 | 3153.1 | 29.44 | 3196.5 | +43.4 |
| 66 | 3156.3 | 24.92 | 3199.6 | +43.3 |
| 67 | 3180.7 | 1.37 | 3225.0 | +44.3 |
| 68 | 3183.8 | 9.63 | 3227.4 | +43.5 |
| 69 | 3199.8 | 35.46 | 3243.4 | +43.6 |
| 70 | 3225.1 | 24.18 | 3269.9 | +44.8 |
| 71 | 3226.7 | 8.08 | 3271.7 | +45.0 |
| 72 | 3242.8 | 1.68 | 3286.7 | +44.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 22 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, 2026-09-26 04:47:39 → 2026-09-26 06:01:22, 4422 s, peak 5.09 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