naphthalene+OCH3+ethynyl C13H10O
B_39403a7b59 · SMILES C#Cc1ccc2cccc(OC)c2c1 · InChIKey ALEOJRLLZQIASL-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 1311 cm⁻¹ (7.6 µm), 140 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 | 78.8 | 0.21 | 96.3 | +17.5 |
| 2 | 85.6 | 5.04 | 120.2 | +34.5 |
| 3 | 115.8 | 0.62 | 132.9 | +17.1 |
| 4 | 170.7 | 0.14 | 184.8 | +14.0 |
| 5 | 187.0 | 0.06 | 203.5 | +16.5 |
| 6 | 215.9 | 1.05 | 230.3 | +14.4 |
| 7 | 248.6 | 0.00 | 276.1 | +27.6 |
| 8 | 297.0 | 0.45 | 315.6 | +18.6 |
| 9 | 335.7 | 1.16 | 345.4 | +9.7 |
| 10 | 394.5 | 2.23 | 398.9 | +4.4 |
| 11 | 419.1 | 3.06 | 432.1 | +13.0 |
| 12 | 445.1 | 0.27 | 453.4 | +8.4 |
| 13 | 445.6 | 1.10 | 457.6 | +12.0 |
| 14 | 521.4 | 1.20 | 525.2 | +3.8 |
| 15 | 539.7 | 37.86 | 570.9 | +31.2 |
| 16 | 560.8 | 2.22 | 573.2 | +12.4 |
| 17 | 564.4 | 14.44 | 596.5 | +32.0 |
| 18 | 589.7 | 0.25 | 620.8 | +31.2 |
| 19 | 612.9 | 3.29 | 640.9 | +28.0 |
| 20 | 625.0 | 43.56 | 683.4 | +58.4 |
| 21 | 686.5 | 0.13 | 694.5 | +8.1 |
| 22 | 688.8 | 1.48 | 700.7 | +12.0 |
| 23 | 735.8 | 11.47 | 743.2 | +7.4 |
| 24 | 757.5 | 17.34 | 765.4 | +7.8 |
| 25 | 799.0 | 2.91 | 814.4 | +15.4 |
| 26 | 845.8 | 52.90 | 858.7 | +12.9 |
| 27 | 870.2 | 1.28 | 878.5 | +8.2 |
| 28 | 876.5 | 3.32 | 892.3 | +15.8 |
| 29 | 917.8 | 2.21 | 928.2 | +10.5 |
| 30 | 926.1 | 9.55 | 946.1 | +19.9 |
| 31 | 961.0 | 1.00 | 992.5 | +31.5 |
| 32 | 972.8 | 0.18 | 1003.2 | +30.4 |
| 33 | 1028.8 | 18.85 | 1041.4 | +12.6 |
| 34 | 1103.6 | 16.34 | 1109.8 | +6.3 |
| 35 | 1134.9 | 65.86 | 1149.0 | +14.1 |
| 36 | 1184.0 | 3.74 | 1176.3 | -7.7 |
| 37 | 1185.2 | 0.91 | 1197.8 | +12.6 |
| 38 | 1192.9 | 10.02 | 1199.2 | +6.3 |
| 39 | 1215.9 | 6.58 | 1222.2 | +6.3 |
| 40 | 1243.0 | 29.30 | 1241.6 | -1.4 |
| 41 | 1251.0 | 7.29 | 1257.4 | +6.5 |
| 42 | 1284.3 | 44.82 | 1290.2 | +5.9 |
| 43 | 1311.3 | 140.35 | 1321.5 | +10.2 |
| 44 | 1363.6 | 0.16 | 1364.3 | +0.7 |
| 45 | 1419.7 | 1.06 | 1426.3 | +6.6 |
| 46 | 1427.4 | 81.53 | 1427.1 | -0.3 |
| 47 | 1478.7 | 49.37 | 1494.7 | +16.0 |
| 48 | 1496.7 | 15.45 | 1510.2 | +13.5 |
| 49 | 1511.7 | 31.11 | 1527.5 | +15.8 |
| 50 | 1520.0 | 5.83 | 1532.8 | +12.9 |
| 51 | 1535.7 | 15.50 | 1546.4 | +10.8 |
| 52 | 1551.4 | 3.59 | 1579.5 | +28.1 |
| 53 | 1621.1 | 80.34 | 1652.6 | +31.5 |
| 54 | 1656.3 | 14.70 | 1685.1 | +28.9 |
| 55 | 1679.5 | 9.43 | 1727.7 | +48.2 |
| 56 | 2223.2 | 6.50 | 2260.9 | +37.8 |
| 57 | 3029.1 | 62.69 | 3065.4 | +36.3 |
| 58 | 3089.7 | 40.29 | 3137.9 | +48.2 |
| 59 | 3160.5 | 20.78 | 3203.6 | +43.1 |
| 60 | 3183.9 | 3.63 | 3227.9 | +44.0 |
| 61 | 3186.2 | 4.83 | 3229.0 | +42.8 |
| 62 | 3202.4 | 31.95 | 3245.6 | +43.2 |
| 63 | 3213.9 | 14.99 | 3256.6 | +42.6 |
| 64 | 3229.3 | 14.89 | 3273.7 | +44.4 |
| 65 | 3240.9 | 1.16 | 3284.8 | +43.9 |
| 66 | 3495.5 | 94.12 | 3530.3 | +34.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 18 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-hel1-14, 2026-09-29 08:43:49 → 2026-09-29 09:55:27, 4298 s, peak 4.9 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