naphthalene+CH3+NH2 C11H11N
B_59db3ebea5 · SMILES Cc1cccc2ccc(N)cc12 · InChIKey ZFPFAGBUMADOCT-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 618 cm⁻¹ (16.2 µm), 340 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 | 105.9 | 1.02 | 114.8 | +8.9 |
| 2 | 157.9 | 3.00 | 167.3 | +9.3 |
| 3 | 193.0 | 1.73 | 190.8 | -2.2 |
| 4 | 224.5 | 1.23 | 233.3 | +8.7 |
| 5 | 233.5 | 0.84 | 239.8 | +6.3 |
| 6 | 298.1 | 25.72 | 320.9 | +22.8 |
| 7 | 320.0 | 4.27 | 329.6 | +9.6 |
| 8 | 365.7 | 0.71 | 372.3 | +6.6 |
| 9 | 423.7 | 4.31 | 432.3 | +8.6 |
| 10 | 428.8 | 1.31 | 434.3 | +5.5 |
| 11 | 488.4 | 1.91 | 493.1 | +4.6 |
| 12 | 525.8 | 29.22 | 531.7 | +5.9 |
| 13 | 527.8 | 0.80 | 533.6 | +5.9 |
| 14 | 547.8 | 16.22 | 552.0 | +4.2 |
| 15 | 553.6 | 5.50 | 564.4 | +10.8 |
| 16 | 618.3 | 340.28 | 634.8 | +16.4 |
| 17 | 673.9 | 57.66 | 687.4 | +13.5 |
| 18 | 724.7 | 3.22 | 730.6 | +5.9 |
| 19 | 739.4 | 5.72 | 744.3 | +4.9 |
| 20 | 761.9 | 8.86 | 772.3 | +10.4 |
| 21 | 786.8 | 1.51 | 799.8 | +13.0 |
| 22 | 836.4 | 53.85 | 854.3 | +17.8 |
| 23 | 855.8 | 27.21 | 871.0 | +15.3 |
| 24 | 870.5 | 1.27 | 879.0 | +8.6 |
| 25 | 908.1 | 0.01 | 930.8 | +22.6 |
| 26 | 941.0 | 4.57 | 949.6 | +8.6 |
| 27 | 948.5 | 0.03 | 979.4 | +30.9 |
| 28 | 964.1 | 1.12 | 995.7 | +31.6 |
| 29 | 1004.4 | 1.97 | 1009.5 | +5.1 |
| 30 | 1077.6 | 1.75 | 1080.7 | +3.1 |
| 31 | 1079.6 | 1.44 | 1085.9 | +6.2 |
| 32 | 1110.3 | 5.78 | 1112.0 | +1.6 |
| 33 | 1130.9 | 0.09 | 1141.7 | +10.8 |
| 34 | 1185.5 | 10.81 | 1176.8 | -8.6 |
| 35 | 1195.9 | 0.95 | 1196.5 | +0.5 |
| 36 | 1250.4 | 9.07 | 1239.9 | -10.5 |
| 37 | 1257.1 | 17.17 | 1265.4 | +8.3 |
| 38 | 1299.6 | 7.48 | 1305.3 | +5.7 |
| 39 | 1320.7 | 52.85 | 1326.8 | +6.1 |
| 40 | 1389.9 | 6.72 | 1383.2 | -6.6 |
| 41 | 1415.7 | 4.75 | 1422.1 | +6.4 |
| 42 | 1438.8 | 4.32 | 1439.3 | +0.5 |
| 43 | 1444.4 | 0.88 | 1454.5 | +10.1 |
| 44 | 1498.3 | 21.81 | 1507.8 | +9.5 |
| 45 | 1511.7 | 6.09 | 1518.8 | +7.2 |
| 46 | 1514.1 | 6.14 | 1531.5 | +17.4 |
| 47 | 1534.0 | 3.33 | 1542.4 | +8.4 |
| 48 | 1569.8 | 48.23 | 1597.3 | +27.5 |
| 49 | 1635.4 | 0.41 | 1669.2 | +33.8 |
| 50 | 1663.9 | 13.64 | 1689.4 | +25.5 |
| 51 | 1682.3 | 30.67 | 1710.9 | +28.6 |
| 52 | 1697.4 | 183.38 | 1731.7 | +34.3 |
| 53 | 3033.8 | 32.13 | 3070.9 | +37.2 |
| 54 | 3081.0 | 23.75 | 3133.2 | +52.2 |
| 55 | 3123.8 | 18.59 | 3171.5 | +47.7 |
| 56 | 3170.8 | 5.57 | 3215.3 | +44.5 |
| 57 | 3172.7 | 10.38 | 3216.5 | +43.8 |
| 58 | 3178.9 | 20.03 | 3223.1 | +44.2 |
| 59 | 3189.6 | 39.49 | 3233.7 | +44.1 |
| 60 | 3193.3 | 15.48 | 3238.6 | +45.3 |
| 61 | 3202.3 | 32.99 | 3245.7 | +43.3 |
| 62 | 3546.3 | 14.32 | 3594.9 | +48.6 |
| 63 | 3645.1 | 7.29 | 3695.0 | +49.9 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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 11:23:17 → 2026-09-30 12:16:21, 3183 s, peak 4.23 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