naphthalene+NH2+OCH3 C11H11NO
B_6b7a868c44 · SMILES COc1ccc2ccc(N)cc2c1 · InChIKey OJRPPBXHGGSZIV-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 1324 cm⁻¹ (7.6 µm), 281 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 | 61.5 | 5.06 | 68.8 | +7.2 |
| 2 | 124.8 | 0.67 | 136.6 | +11.8 |
| 3 | 134.4 | 2.02 | 143.5 | +9.1 |
| 4 | 190.3 | 2.79 | 197.7 | +7.3 |
| 5 | 241.5 | 0.25 | 232.1 | -9.4 |
| 6 | 291.7 | 3.86 | 301.2 | +9.5 |
| 7 | 295.2 | 1.61 | 303.2 | +8.0 |
| 8 | 303.5 | 26.74 | 323.1 | +19.6 |
| 9 | 314.4 | 3.45 | 337.9 | +23.5 |
| 10 | 371.6 | 1.04 | 375.5 | +3.9 |
| 11 | 430.3 | 0.16 | 436.3 | +6.0 |
| 12 | 441.4 | 6.72 | 453.5 | +12.1 |
| 13 | 476.3 | 6.43 | 481.1 | +4.8 |
| 14 | 478.6 | 8.51 | 483.6 | +5.0 |
| 15 | 554.0 | 23.21 | 559.5 | +5.5 |
| 16 | 596.0 | 236.04 | 611.0 | +15.0 |
| 17 | 639.4 | 120.54 | 650.0 | +10.6 |
| 18 | 647.9 | 2.42 | 657.2 | +9.3 |
| 19 | 662.2 | 86.94 | 673.8 | +11.6 |
| 20 | 706.4 | 19.34 | 710.8 | +4.4 |
| 21 | 751.9 | 5.32 | 767.0 | +15.1 |
| 22 | 787.2 | 0.61 | 795.2 | +8.1 |
| 23 | 790.6 | 3.42 | 801.9 | +11.2 |
| 24 | 795.9 | 3.50 | 809.4 | +13.4 |
| 25 | 831.8 | 56.84 | 849.6 | +17.8 |
| 26 | 836.3 | 1.57 | 853.4 | +17.1 |
| 27 | 882.7 | 47.41 | 900.8 | +18.1 |
| 28 | 933.9 | 0.14 | 965.0 | +31.2 |
| 29 | 949.9 | 0.90 | 977.7 | +27.8 |
| 30 | 969.4 | 3.73 | 981.6 | +12.3 |
| 31 | 976.7 | 5.82 | 987.5 | +10.8 |
| 32 | 1082.3 | 49.28 | 1100.4 | +18.2 |
| 33 | 1128.4 | 3.95 | 1136.0 | +7.5 |
| 34 | 1169.2 | 1.79 | 1169.6 | +0.4 |
| 35 | 1184.0 | 0.68 | 1177.3 | -6.7 |
| 36 | 1189.5 | 0.14 | 1184.5 | -5.0 |
| 37 | 1201.7 | 160.42 | 1205.8 | +4.1 |
| 38 | 1215.0 | 3.33 | 1213.1 | -1.8 |
| 39 | 1266.4 | 18.40 | 1266.7 | +0.3 |
| 40 | 1282.6 | 80.59 | 1296.3 | +13.8 |
| 41 | 1301.1 | 7.50 | 1308.0 | +6.9 |
| 42 | 1323.6 | 281.28 | 1325.1 | +1.6 |
| 43 | 1397.9 | 2.07 | 1398.9 | +1.0 |
| 44 | 1411.9 | 10.87 | 1408.7 | -3.1 |
| 45 | 1432.8 | 30.98 | 1436.6 | +3.8 |
| 46 | 1495.1 | 32.10 | 1502.2 | +7.1 |
| 47 | 1502.5 | 8.51 | 1520.7 | +18.2 |
| 48 | 1522.1 | 4.75 | 1525.4 | +3.3 |
| 49 | 1525.5 | 16.54 | 1538.4 | +12.9 |
| 50 | 1536.1 | 40.76 | 1543.2 | +7.1 |
| 51 | 1575.0 | 121.91 | 1602.0 | +27.0 |
| 52 | 1622.1 | 9.06 | 1653.2 | +31.2 |
| 53 | 1670.5 | 29.41 | 1694.7 | +24.2 |
| 54 | 1687.3 | 115.13 | 1715.9 | +28.6 |
| 55 | 1698.4 | 261.95 | 1736.3 | +37.9 |
| 56 | 3022.5 | 73.82 | 3058.7 | +36.3 |
| 57 | 3080.4 | 47.27 | 3129.0 | +48.6 |
| 58 | 3151.8 | 32.11 | 3195.3 | +43.4 |
| 59 | 3168.9 | 22.51 | 3213.8 | +44.9 |
| 60 | 3170.8 | 5.89 | 3215.3 | +44.4 |
| 61 | 3178.4 | 11.99 | 3222.8 | +44.4 |
| 62 | 3189.9 | 34.36 | 3233.8 | +43.9 |
| 63 | 3201.9 | 7.08 | 3245.8 | +43.9 |
| 64 | 3227.6 | 13.48 | 3272.5 | +44.9 |
| 65 | 3546.4 | 14.88 | 3595.0 | +48.7 |
| 66 | 3645.3 | 7.26 | 3695.3 | +50.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 25 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-hel1-21, 2026-09-30 17:50:32 → 2026-09-30 18:53:10, 3757 s, peak 4.63 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