naphthalene+CHO+OCH3 C12H10O2
B_387aa8d2df · SMILES COc1ccc2c(C=O)cccc2c1 · InChIKey RQSRLHYBIGCTIS-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
45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1321 cm⁻¹ (7.6 µm), 289 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 | 61.7 | 0.13 | 67.7 | +6.0 |
| 2 | 84.0 | 7.98 | 100.5 | +16.5 |
| 3 | 110.8 | 5.50 | 162.2 | +51.4 |
| 4 | 149.0 | 0.00 | 169.7 | +20.7 |
| 5 | 165.0 | 1.25 | 173.7 | +8.7 |
| 6 | 228.2 | 1.82 | 220.5 | -7.6 |
| 7 | 248.6 | 0.69 | 250.0 | +1.4 |
| 8 | 258.7 | 6.12 | 268.0 | +9.4 |
| 9 | 321.8 | 3.58 | 329.8 | +8.1 |
| 10 | 344.1 | 0.67 | 347.5 | +3.4 |
| 11 | 353.9 | 3.73 | 360.5 | +6.6 |
| 12 | 425.7 | 1.40 | 435.7 | +10.0 |
| 13 | 466.5 | 3.54 | 471.5 | +5.0 |
| 14 | 512.6 | 4.20 | 520.5 | +7.9 |
| 15 | 536.8 | 4.27 | 541.8 | +5.0 |
| 16 | 564.7 | 0.40 | 570.0 | +5.2 |
| 17 | 564.8 | 6.07 | 575.0 | +10.2 |
| 18 | 640.8 | 26.58 | 646.8 | +6.0 |
| 19 | 649.1 | 0.00 | 663.0 | +13.9 |
| 20 | 726.6 | 4.64 | 730.8 | +4.2 |
| 21 | 760.0 | 0.71 | 770.1 | +10.1 |
| 22 | 792.9 | 26.07 | 801.4 | +8.4 |
| 23 | 809.3 | 33.06 | 821.9 | +12.7 |
| 24 | 826.1 | 13.44 | 843.9 | +17.8 |
| 25 | 850.1 | 3.58 | 858.9 | +8.8 |
| 26 | 885.4 | 34.96 | 896.3 | +11.0 |
| 27 | 942.5 | 0.04 | 956.6 | +14.0 |
| 28 | 945.6 | 20.48 | 963.0 | +17.5 |
| 29 | 948.3 | 0.03 | 974.3 | +26.0 |
| 30 | 989.5 | 1.26 | 1021.4 | +31.9 |
| 31 | 1018.4 | 0.02 | 1043.0 | +24.6 |
| 32 | 1031.2 | 19.72 | 1044.0 | +12.9 |
| 33 | 1087.2 | 43.28 | 1102.4 | +15.1 |
| 34 | 1112.1 | 19.14 | 1120.7 | +8.6 |
| 35 | 1183.7 | 0.72 | 1183.0 | -0.7 |
| 36 | 1195.1 | 3.50 | 1184.4 | -10.8 |
| 37 | 1203.8 | 80.09 | 1206.5 | +2.7 |
| 38 | 1210.3 | 5.81 | 1214.0 | +3.7 |
| 39 | 1221.7 | 17.66 | 1218.3 | -3.3 |
| 40 | 1252.4 | 66.98 | 1261.9 | +9.5 |
| 41 | 1294.9 | 57.21 | 1303.1 | +8.2 |
| 42 | 1320.9 | 289.31 | 1328.2 | +7.4 |
| 43 | 1389.7 | 12.06 | 1379.1 | -10.6 |
| 44 | 1401.7 | 6.91 | 1406.3 | +4.6 |
| 45 | 1416.8 | 4.61 | 1429.3 | +12.5 |
| 46 | 1461.4 | 2.59 | 1472.5 | +11.1 |
| 47 | 1478.9 | 31.38 | 1490.9 | +12.0 |
| 48 | 1499.4 | 30.10 | 1506.5 | +7.1 |
| 49 | 1520.4 | 27.47 | 1525.6 | +5.2 |
| 50 | 1523.2 | 5.67 | 1534.3 | +11.1 |
| 51 | 1534.6 | 34.02 | 1541.4 | +6.8 |
| 52 | 1571.1 | 110.38 | 1599.8 | +28.7 |
| 53 | 1619.4 | 26.33 | 1655.4 | +36.0 |
| 54 | 1650.2 | 10.04 | 1677.7 | +27.5 |
| 55 | 1684.8 | 115.66 | 1727.0 | +42.2 |
| 56 | 1783.1 | 252.19 | 1816.2 | +33.2 |
| 57 | 2958.2 | 95.28 | 3011.7 | +53.5 |
| 58 | 3027.3 | 65.56 | 3063.4 | +36.1 |
| 59 | 3087.5 | 42.75 | 3135.3 | +47.8 |
| 60 | 3159.9 | 26.68 | 3202.8 | +42.9 |
| 61 | 3183.8 | 3.38 | 3227.2 | +43.4 |
| 62 | 3203.1 | 16.62 | 3246.1 | +43.0 |
| 63 | 3206.3 | 12.58 | 3249.3 | +43.0 |
| 64 | 3214.6 | 4.71 | 3259.4 | +44.9 |
| 65 | 3221.6 | 4.21 | 3264.9 | +43.3 |
| 66 | 3231.6 | 14.07 | 3276.1 | +44.5 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 17 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, 2026-09-29 07:40:02 → 2026-09-29 08:45:31, 3928 s, peak 4.74 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