naphthalene+CHO+OCH3 C12H10O2
B_0c6f066e15 · SMILES COc1ccc(C=O)c2ccccc12 · InChIKey MVXMNHYVCLMLDD-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
41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1774 cm⁻¹ (5.6 µm), 275 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 | 77.8 | 0.09 | 91.8 | +14.0 |
| 2 | 93.5 | 5.19 | 109.5 | +16.0 |
| 3 | 113.7 | 1.98 | 151.2 | +37.5 |
| 4 | 144.4 | 7.24 | 177.0 | +32.6 |
| 5 | 190.1 | 5.66 | 198.3 | +8.3 |
| 6 | 210.1 | 1.78 | 227.0 | +16.9 |
| 7 | 224.1 | 0.76 | 232.2 | +8.0 |
| 8 | 246.2 | 0.10 | 241.2 | -4.9 |
| 9 | 349.0 | 1.08 | 357.0 | +8.0 |
| 10 | 352.2 | 0.34 | 357.9 | +5.8 |
| 11 | 370.5 | 0.41 | 374.0 | +3.5 |
| 12 | 428.7 | 3.00 | 437.0 | +8.3 |
| 13 | 481.2 | 21.41 | 485.2 | +4.1 |
| 14 | 481.3 | 4.03 | 487.1 | +5.8 |
| 15 | 485.5 | 0.92 | 495.9 | +10.5 |
| 16 | 600.9 | 2.05 | 609.8 | +8.9 |
| 17 | 606.6 | 11.06 | 610.4 | +3.8 |
| 18 | 649.7 | 9.72 | 654.2 | +4.6 |
| 19 | 658.4 | 3.04 | 674.0 | +15.6 |
| 20 | 731.3 | 15.34 | 737.9 | +6.7 |
| 21 | 778.1 | 39.30 | 789.5 | +11.4 |
| 22 | 784.9 | 9.53 | 792.1 | +7.2 |
| 23 | 788.2 | 5.43 | 802.4 | +14.3 |
| 24 | 828.7 | 24.59 | 836.1 | +7.4 |
| 25 | 839.5 | 34.54 | 858.5 | +19.0 |
| 26 | 878.4 | 0.03 | 893.1 | +14.8 |
| 27 | 959.6 | 0.74 | 987.0 | +27.4 |
| 28 | 968.6 | 0.98 | 991.2 | +22.5 |
| 29 | 993.7 | 0.06 | 1016.1 | +22.4 |
| 30 | 1001.8 | 6.24 | 1022.9 | +21.1 |
| 31 | 1018.0 | 0.02 | 1044.3 | +26.4 |
| 32 | 1043.7 | 42.29 | 1055.6 | +11.9 |
| 33 | 1066.0 | 9.42 | 1075.8 | +9.8 |
| 34 | 1131.2 | 83.82 | 1139.5 | +8.3 |
| 35 | 1183.6 | 0.95 | 1186.4 | +2.7 |
| 36 | 1188.5 | 4.87 | 1187.9 | -0.6 |
| 37 | 1198.9 | 0.72 | 1200.9 | +2.0 |
| 38 | 1205.8 | 17.58 | 1209.3 | +3.6 |
| 39 | 1231.4 | 1.13 | 1234.1 | +2.7 |
| 40 | 1253.2 | 154.73 | 1253.0 | -0.2 |
| 41 | 1284.7 | 87.48 | 1287.3 | +2.6 |
| 42 | 1319.9 | 76.03 | 1326.2 | +6.3 |
| 43 | 1373.3 | 174.74 | 1366.7 | -6.6 |
| 44 | 1404.9 | 38.03 | 1410.5 | +5.6 |
| 45 | 1426.4 | 23.71 | 1441.1 | +14.8 |
| 46 | 1469.8 | 20.36 | 1480.0 | +10.2 |
| 47 | 1479.8 | 24.12 | 1487.2 | +7.4 |
| 48 | 1495.5 | 13.84 | 1501.3 | +5.7 |
| 49 | 1517.9 | 27.73 | 1525.8 | +7.9 |
| 50 | 1521.3 | 6.63 | 1533.7 | +12.4 |
| 51 | 1533.4 | 30.26 | 1540.7 | +7.3 |
| 52 | 1572.4 | 63.84 | 1599.0 | +26.6 |
| 53 | 1627.2 | 237.39 | 1659.5 | +32.2 |
| 54 | 1638.3 | 0.52 | 1666.3 | +28.0 |
| 55 | 1677.9 | 6.13 | 1718.7 | +40.8 |
| 56 | 1774.3 | 275.36 | 1807.0 | +32.8 |
| 57 | 2956.2 | 110.60 | 3009.4 | +53.2 |
| 58 | 3038.5 | 56.12 | 3073.8 | +35.3 |
| 59 | 3102.8 | 33.64 | 3150.1 | +47.3 |
| 60 | 3166.6 | 19.55 | 3209.4 | +42.8 |
| 61 | 3188.0 | 5.08 | 3230.9 | +42.9 |
| 62 | 3203.6 | 21.01 | 3246.4 | +42.8 |
| 63 | 3213.5 | 0.78 | 3257.7 | +44.2 |
| 64 | 3225.7 | 18.75 | 3269.9 | +44.2 |
| 65 | 3233.3 | 10.11 | 3277.6 | +44.3 |
| 66 | 3234.6 | 6.88 | 3278.9 | +44.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 16 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 09:00:57 → 2026-09-26 10:07:29, 3992 s, peak 4.94 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