naphthalene+NH2+OCH3 C11H11NO
B_1f8e4687bd · SMILES COc1cccc2cc(N)ccc12 · InChIKey UNGLBCFJUFFUSY-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1698 cm⁻¹ (5.9 µm), 203 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 | 75.1 | 5.04 | 92.8 | +17.7 |
| 2 | 126.9 | 0.62 | 139.7 | +12.7 |
| 3 | 141.2 | 3.04 | 156.1 | +14.9 |
| 4 | 187.6 | 3.05 | 197.3 | +9.7 |
| 5 | 235.2 | 0.69 | 243.1 | +7.9 |
| 6 | 290.5 | 0.32 | 299.9 | +9.4 |
| 7 | 297.0 | 16.98 | 315.0 | +18.0 |
| 8 | 308.6 | 11.59 | 322.1 | +13.5 |
| 9 | 315.2 | 2.50 | 327.9 | +12.6 |
| 10 | 351.7 | 0.55 | 356.0 | +4.2 |
| 11 | 432.4 | 5.42 | 446.3 | +13.9 |
| 12 | 462.6 | 3.80 | 466.0 | +3.4 |
| 13 | 492.3 | 4.05 | 497.9 | +5.6 |
| 14 | 521.3 | 23.39 | 533.3 | +12.0 |
| 15 | 534.3 | 2.03 | 539.5 | +5.2 |
| 16 | 600.7 | 136.68 | 609.2 | +8.4 |
| 17 | 611.6 | 94.24 | 624.7 | +13.1 |
| 18 | 632.8 | 118.47 | 648.6 | +15.8 |
| 19 | 664.7 | 91.61 | 678.9 | +14.2 |
| 20 | 733.2 | 10.80 | 737.8 | +4.6 |
| 21 | 740.9 | 5.22 | 749.3 | +8.4 |
| 22 | 754.8 | 7.99 | 768.8 | +14.0 |
| 23 | 788.3 | 29.88 | 807.5 | +19.2 |
| 24 | 830.0 | 28.62 | 848.3 | +18.3 |
| 25 | 842.2 | 26.39 | 855.3 | +13.1 |
| 26 | 848.5 | 3.83 | 866.8 | +18.3 |
| 27 | 868.8 | 18.18 | 894.6 | +25.8 |
| 28 | 957.6 | 0.17 | 976.6 | +19.0 |
| 29 | 958.2 | 0.98 | 991.2 | +33.0 |
| 30 | 966.2 | 10.37 | 993.5 | +27.3 |
| 31 | 1019.7 | 6.07 | 1033.2 | +13.5 |
| 32 | 1102.7 | 15.91 | 1108.8 | +6.1 |
| 33 | 1127.7 | 7.48 | 1136.6 | +9.0 |
| 34 | 1144.3 | 61.31 | 1152.8 | +8.5 |
| 35 | 1186.0 | 0.88 | 1188.9 | +2.8 |
| 36 | 1190.5 | 20.46 | 1191.8 | +1.3 |
| 37 | 1207.1 | 26.94 | 1208.5 | +1.3 |
| 38 | 1217.7 | 0.95 | 1217.2 | -0.5 |
| 39 | 1232.7 | 11.55 | 1237.8 | +5.1 |
| 40 | 1271.8 | 118.92 | 1273.3 | +1.5 |
| 41 | 1309.7 | 116.73 | 1317.8 | +8.1 |
| 42 | 1323.3 | 32.82 | 1327.8 | +4.4 |
| 43 | 1407.4 | 5.77 | 1403.0 | -4.4 |
| 44 | 1422.8 | 0.32 | 1429.1 | +6.3 |
| 45 | 1433.8 | 105.66 | 1441.8 | +8.0 |
| 46 | 1488.2 | 80.17 | 1500.5 | +12.3 |
| 47 | 1507.1 | 47.16 | 1515.8 | +8.7 |
| 48 | 1519.3 | 5.20 | 1529.3 | +10.0 |
| 49 | 1521.4 | 4.66 | 1539.4 | +18.0 |
| 50 | 1536.8 | 17.15 | 1540.8 | +4.1 |
| 51 | 1570.4 | 18.92 | 1599.2 | +28.8 |
| 52 | 1633.4 | 80.00 | 1666.4 | +33.0 |
| 53 | 1661.8 | 25.12 | 1686.4 | +24.6 |
| 54 | 1683.7 | 38.90 | 1709.6 | +26.0 |
| 55 | 1697.8 | 202.73 | 1733.0 | +35.3 |
| 56 | 3025.8 | 64.36 | 3062.2 | +36.4 |
| 57 | 3084.7 | 43.44 | 3133.3 | +48.7 |
| 58 | 3154.6 | 25.68 | 3198.1 | +43.5 |
| 59 | 3167.4 | 19.45 | 3212.3 | +44.9 |
| 60 | 3175.7 | 20.67 | 3220.2 | +44.5 |
| 61 | 3179.2 | 4.60 | 3223.0 | +43.9 |
| 62 | 3197.1 | 36.07 | 3240.9 | +43.8 |
| 63 | 3227.7 | 7.12 | 3272.3 | +44.6 |
| 64 | 3228.7 | 13.54 | 3273.4 | +44.7 |
| 65 | 3546.4 | 14.14 | 3594.9 | +48.6 |
| 66 | 3645.0 | 7.33 | 3695.0 | +50.0 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-28 10:23:38 → 2026-09-28 11:30:32, 4014 s, peak 4.67 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