naphthalene+OCH3+ethynyl C13H10O
B_82143a7ce6 · SMILES C#Cc1cccc2cccc(OC)c12 · InChIKey SMJUHGQNJVDMNV-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
49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1313 cm⁻¹ (7.6 µm), 146 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 | 0.23 | 73.4 | +22.0 |
| 2 | 92.2 | 5.54 | 121.9 | +29.8 |
| 3 | 149.8 | 0.42 | 170.8 | +21.0 |
| 4 | 156.6 | 0.69 | 171.9 | +15.3 |
| 5 | 203.8 | 0.91 | 216.4 | +12.5 |
| 6 | 207.1 | 0.80 | 220.7 | +13.7 |
| 7 | 243.2 | 0.31 | 266.0 | +22.8 |
| 8 | 294.3 | 0.00 | 322.9 | +28.6 |
| 9 | 341.0 | 0.71 | 348.4 | +7.4 |
| 10 | 381.6 | 0.46 | 389.2 | +7.6 |
| 11 | 394.6 | 0.10 | 409.5 | +14.9 |
| 12 | 479.1 | 0.69 | 482.9 | +3.8 |
| 13 | 481.8 | 0.08 | 495.3 | +13.5 |
| 14 | 526.2 | 1.95 | 531.9 | +5.8 |
| 15 | 532.0 | 4.32 | 548.3 | +16.3 |
| 16 | 545.0 | 1.81 | 549.2 | +4.2 |
| 17 | 561.0 | 38.47 | 581.3 | +20.3 |
| 18 | 571.1 | 3.70 | 647.3 | +76.2 |
| 19 | 605.7 | 46.36 | 650.1 | +44.4 |
| 20 | 638.9 | 5.10 | 662.7 | +23.8 |
| 21 | 658.1 | 1.33 | 671.9 | +13.9 |
| 22 | 674.1 | 5.97 | 683.7 | +9.6 |
| 23 | 766.4 | 24.48 | 779.6 | +13.2 |
| 24 | 775.8 | 5.80 | 789.5 | +13.8 |
| 25 | 795.6 | 4.71 | 799.6 | +4.0 |
| 26 | 811.5 | 1.95 | 818.8 | +7.3 |
| 27 | 830.8 | 55.90 | 851.8 | +21.0 |
| 28 | 866.4 | 0.35 | 888.8 | +22.4 |
| 29 | 920.4 | 0.05 | 946.7 | +26.3 |
| 30 | 961.0 | 0.18 | 995.7 | +34.7 |
| 31 | 978.5 | 0.89 | 999.8 | +21.3 |
| 32 | 985.4 | 11.03 | 1011.8 | +26.4 |
| 33 | 1051.1 | 6.92 | 1057.9 | +6.7 |
| 34 | 1109.0 | 54.44 | 1121.2 | +12.2 |
| 35 | 1126.5 | 5.50 | 1134.2 | +7.8 |
| 36 | 1164.7 | 33.47 | 1167.0 | +2.3 |
| 37 | 1183.9 | 0.91 | 1193.0 | +9.0 |
| 38 | 1199.0 | 2.13 | 1199.0 | -0.0 |
| 39 | 1209.2 | 2.10 | 1215.8 | +6.6 |
| 40 | 1228.5 | 1.37 | 1225.7 | -2.8 |
| 41 | 1250.0 | 0.94 | 1245.4 | -4.6 |
| 42 | 1267.3 | 21.58 | 1277.0 | +9.7 |
| 43 | 1312.9 | 145.89 | 1318.5 | +5.6 |
| 44 | 1374.8 | 32.53 | 1368.8 | -6.1 |
| 45 | 1405.2 | 13.48 | 1410.8 | +5.6 |
| 46 | 1417.2 | 55.65 | 1434.1 | +16.9 |
| 47 | 1474.7 | 15.56 | 1482.4 | +7.6 |
| 48 | 1493.0 | 11.85 | 1505.7 | +12.7 |
| 49 | 1514.5 | 18.53 | 1530.9 | +16.4 |
| 50 | 1520.7 | 5.38 | 1534.5 | +13.8 |
| 51 | 1533.7 | 26.99 | 1544.2 | +10.5 |
| 52 | 1564.9 | 15.06 | 1595.9 | +31.0 |
| 53 | 1627.0 | 86.46 | 1659.9 | +32.9 |
| 54 | 1648.3 | 0.27 | 1677.2 | +29.0 |
| 55 | 1670.9 | 21.85 | 1712.1 | +41.2 |
| 56 | 2213.3 | 1.13 | 2251.7 | +38.4 |
| 57 | 3025.6 | 59.50 | 3062.1 | +36.6 |
| 58 | 3085.6 | 41.71 | 3133.9 | +48.3 |
| 59 | 3159.8 | 17.59 | 3202.8 | +42.9 |
| 60 | 3183.0 | 2.54 | 3227.0 | +44.0 |
| 61 | 3186.3 | 1.02 | 3229.2 | +42.9 |
| 62 | 3200.9 | 13.57 | 3244.1 | +43.3 |
| 63 | 3202.9 | 43.46 | 3246.3 | +43.3 |
| 64 | 3218.5 | 13.57 | 3261.2 | +42.7 |
| 65 | 3232.6 | 11.35 | 3277.3 | +44.6 |
| 66 | 3496.2 | 72.00 | 3531.2 | +35.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 21 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, 2026-09-30 10:47:00 → 2026-09-30 11:52:55, 3955 s, peak 5.04 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