naphthalene+CH3+NH2 C11H11N
B_1377ea601a · SMILES NCc1ccc2ccccc2c1 · InChIKey XBCAHQUVHHVHHL-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
46 infrared-active bands (500–3500 cm⁻¹); the strongest at 2951 cm⁻¹ (3.4 µm), 80 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 | 60.4 | 1.40 | 93.1 | +32.7 |
| 2 | 107.5 | 4.91 | 132.6 | +25.1 |
| 3 | 177.1 | 0.75 | 187.6 | +10.5 |
| 4 | 186.5 | 0.36 | 194.2 | +7.7 |
| 5 | 243.8 | 30.55 | 269.6 | +25.8 |
| 6 | 310.6 | 29.68 | 331.6 | +21.0 |
| 7 | 343.9 | 9.19 | 356.6 | +12.7 |
| 8 | 406.3 | 0.84 | 417.9 | +11.7 |
| 9 | 437.1 | 0.36 | 442.1 | +5.0 |
| 10 | 489.3 | 9.75 | 495.1 | +5.8 |
| 11 | 502.3 | 10.65 | 510.7 | +8.4 |
| 12 | 526.4 | 0.14 | 529.8 | +3.4 |
| 13 | 535.9 | 4.86 | 545.2 | +9.3 |
| 14 | 635.7 | 2.42 | 639.8 | +4.1 |
| 15 | 645.9 | 2.14 | 659.1 | +13.2 |
| 16 | 711.7 | 4.80 | 719.1 | +7.4 |
| 17 | 759.5 | 19.63 | 768.3 | +8.8 |
| 18 | 783.6 | 2.29 | 791.3 | +7.7 |
| 19 | 783.9 | 0.92 | 798.0 | +14.1 |
| 20 | 829.6 | 41.08 | 842.8 | +13.2 |
| 21 | 870.6 | 58.12 | 889.1 | +18.5 |
| 22 | 879.6 | 44.09 | 899.2 | +19.6 |
| 23 | 902.4 | 2.72 | 912.9 | +10.5 |
| 24 | 936.0 | 9.47 | 952.3 | +16.3 |
| 25 | 955.3 | 7.19 | 977.9 | +22.6 |
| 26 | 966.8 | 1.87 | 985.5 | +18.7 |
| 27 | 970.3 | 2.77 | 997.9 | +27.5 |
| 28 | 988.2 | 0.16 | 1017.5 | +29.3 |
| 29 | 1025.3 | 21.31 | 1042.4 | +17.1 |
| 30 | 1050.5 | 1.94 | 1058.8 | +8.2 |
| 31 | 1073.4 | 3.65 | 1091.5 | +18.1 |
| 32 | 1153.6 | 4.37 | 1155.1 | +1.5 |
| 33 | 1183.5 | 8.86 | 1164.0 | -19.6 |
| 34 | 1185.3 | 0.40 | 1189.5 | +4.3 |
| 35 | 1188.4 | 3.06 | 1198.5 | +10.1 |
| 36 | 1197.9 | 1.61 | 1207.1 | +9.3 |
| 37 | 1241.7 | 2.35 | 1235.5 | -6.2 |
| 38 | 1279.1 | 3.21 | 1282.7 | +3.6 |
| 39 | 1295.0 | 7.37 | 1300.9 | +5.9 |
| 40 | 1328.8 | 4.55 | 1344.0 | +15.2 |
| 41 | 1398.9 | 7.83 | 1396.9 | -2.0 |
| 42 | 1412.4 | 1.26 | 1408.1 | -4.3 |
| 43 | 1424.1 | 0.70 | 1428.8 | +4.8 |
| 44 | 1444.1 | 39.56 | 1460.2 | +16.2 |
| 45 | 1486.5 | 0.20 | 1501.2 | +14.7 |
| 46 | 1518.5 | 0.40 | 1533.0 | +14.5 |
| 47 | 1532.3 | 1.65 | 1543.5 | +11.2 |
| 48 | 1563.9 | 7.48 | 1591.0 | +27.1 |
| 49 | 1627.3 | 0.25 | 1659.1 | +31.8 |
| 50 | 1662.3 | 6.18 | 1688.9 | +26.7 |
| 51 | 1686.7 | 5.66 | 1709.9 | +23.2 |
| 52 | 1695.2 | 34.59 | 1736.0 | +40.8 |
| 53 | 2951.3 | 79.94 | 3002.2 | +51.0 |
| 54 | 3034.6 | 32.62 | 3085.0 | +50.4 |
| 55 | 3168.0 | 8.17 | 3212.2 | +44.2 |
| 56 | 3174.7 | 3.82 | 3218.2 | +43.6 |
| 57 | 3179.9 | 0.23 | 3223.8 | +43.8 |
| 58 | 3187.8 | 26.60 | 3231.6 | +43.8 |
| 59 | 3193.1 | 40.31 | 3236.4 | +43.2 |
| 60 | 3203.8 | 4.30 | 3248.5 | +44.7 |
| 61 | 3206.3 | 31.16 | 3249.3 | +43.1 |
| 62 | 3468.4 | 1.41 | 3519.5 | +51.1 |
| 63 | 3556.5 | 0.74 | 3610.1 | +53.7 |
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-hel1-18, 2026-09-27 06:52:03 → 2026-09-27 07:39:32, 2849 s, peak 3.93 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