naphthalene+CH3+NH2 C11H11N
B_104df841fb · SMILES Cc1cccc2cc(N)ccc12 · InChIKey WAUFGYFJDAVDGM-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 620 cm⁻¹ (16.1 µm), 297 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)
63 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 | 108.0 | 2.38 | 116.1 | +8.0 |
| 2 | 146.8 | 0.86 | 162.3 | +15.5 |
| 3 | 181.0 | 1.01 | 219.5 | +38.5 |
| 4 | 242.1 | 1.71 | 249.4 | +7.3 |
| 5 | 247.0 | 2.08 | 253.4 | +6.4 |
| 6 | 292.8 | 15.55 | 309.7 | +16.9 |
| 7 | 302.5 | 13.85 | 329.2 | +26.6 |
| 8 | 345.6 | 0.09 | 353.0 | +7.3 |
| 9 | 426.0 | 5.90 | 436.4 | +10.4 |
| 10 | 464.0 | 1.51 | 468.3 | +4.3 |
| 11 | 464.5 | 1.82 | 470.5 | +6.0 |
| 12 | 498.7 | 4.32 | 503.7 | +5.0 |
| 13 | 520.5 | 20.18 | 529.7 | +9.2 |
| 14 | 567.6 | 25.92 | 577.9 | +10.3 |
| 15 | 584.3 | 5.60 | 589.1 | +4.8 |
| 16 | 620.1 | 297.06 | 638.3 | +18.2 |
| 17 | 664.5 | 93.00 | 677.9 | +13.4 |
| 18 | 718.7 | 5.61 | 725.7 | +7.0 |
| 19 | 737.9 | 6.21 | 743.0 | +5.1 |
| 20 | 766.0 | 3.10 | 776.4 | +10.4 |
| 21 | 792.2 | 15.25 | 804.9 | +12.7 |
| 22 | 828.1 | 32.37 | 845.7 | +17.6 |
| 23 | 849.1 | 1.21 | 856.9 | +7.8 |
| 24 | 858.5 | 41.30 | 875.3 | +16.8 |
| 25 | 897.5 | 1.66 | 916.6 | +19.1 |
| 26 | 948.2 | 0.13 | 974.8 | +26.6 |
| 27 | 965.5 | 3.69 | 977.1 | +11.5 |
| 28 | 968.5 | 1.08 | 1001.9 | +33.4 |
| 29 | 1001.5 | 2.82 | 1011.1 | +9.6 |
| 30 | 1076.7 | 2.30 | 1086.0 | +9.3 |
| 31 | 1081.7 | 0.30 | 1088.1 | +6.4 |
| 32 | 1107.3 | 1.66 | 1109.1 | +1.8 |
| 33 | 1130.0 | 0.33 | 1139.4 | +9.4 |
| 34 | 1194.1 | 7.61 | 1196.5 | +2.4 |
| 35 | 1199.9 | 5.91 | 1198.2 | -1.7 |
| 36 | 1219.3 | 17.21 | 1214.5 | -4.9 |
| 37 | 1267.2 | 15.19 | 1267.6 | +0.5 |
| 38 | 1298.5 | 8.08 | 1306.0 | +7.5 |
| 39 | 1326.1 | 44.70 | 1328.3 | +2.2 |
| 40 | 1404.3 | 3.39 | 1400.9 | -3.5 |
| 41 | 1415.6 | 3.60 | 1422.0 | +6.4 |
| 42 | 1432.3 | 13.33 | 1436.5 | +4.2 |
| 43 | 1443.5 | 1.29 | 1457.7 | +14.2 |
| 44 | 1487.7 | 33.64 | 1500.6 | +12.9 |
| 45 | 1515.3 | 6.26 | 1522.5 | +7.2 |
| 46 | 1517.6 | 10.64 | 1534.7 | +17.1 |
| 47 | 1534.5 | 0.22 | 1546.6 | +12.2 |
| 48 | 1571.0 | 36.43 | 1600.4 | +29.3 |
| 49 | 1635.5 | 4.84 | 1668.6 | +33.1 |
| 50 | 1662.9 | 10.95 | 1689.0 | +26.0 |
| 51 | 1682.5 | 27.21 | 1710.7 | +28.2 |
| 52 | 1698.2 | 184.43 | 1732.3 | +34.1 |
| 53 | 3037.3 | 31.72 | 3074.2 | +36.9 |
| 54 | 3086.3 | 22.23 | 3138.1 | +51.8 |
| 55 | 3125.4 | 19.64 | 3173.2 | +47.7 |
| 56 | 3166.0 | 18.69 | 3211.1 | +45.1 |
| 57 | 3173.6 | 0.19 | 3217.3 | +43.7 |
| 58 | 3173.9 | 17.35 | 3218.4 | +44.5 |
| 59 | 3182.0 | 32.40 | 3226.2 | +44.1 |
| 60 | 3199.5 | 39.30 | 3242.9 | +43.4 |
| 61 | 3209.4 | 15.33 | 3253.9 | +44.5 |
| 62 | 3545.8 | 13.95 | 3594.2 | +48.5 |
| 63 | 3644.2 | 7.42 | 3694.1 | +49.9 |
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 18:38:24 → 2026-09-26 19:26:46, 2902 s, peak 3.96 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