naphthalene+NH2+NO2 C10H8N2O2
B_0e9ba6e5c1 · SMILES Nc1cc([N+](=O)[O-])cc2ccccc12 · InChIKey FHVBVMVYNGVYDE-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1391 cm⁻¹ (7.2 µm), 408 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)
60 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 | 57.3 | 0.12 | 105.9 | +48.6 |
| 2 | 92.3 | 0.66 | 125.2 | +32.9 |
| 3 | 151.9 | 1.41 | 160.6 | +8.7 |
| 4 | 188.8 | 1.08 | 205.0 | +16.2 |
| 5 | 202.3 | 1.54 | 215.5 | +13.2 |
| 6 | 282.0 | 4.78 | 289.5 | +7.6 |
| 7 | 289.8 | 5.39 | 302.6 | +12.7 |
| 8 | 332.4 | 20.74 | 345.5 | +13.1 |
| 9 | 349.5 | 8.00 | 375.4 | +25.8 |
| 10 | 418.9 | 1.46 | 431.4 | +12.5 |
| 11 | 440.7 | 15.03 | 450.2 | +9.5 |
| 12 | 501.0 | 3.01 | 513.3 | +12.3 |
| 13 | 513.3 | 0.78 | 518.4 | +5.1 |
| 14 | 541.4 | 4.48 | 547.5 | +6.1 |
| 15 | 572.3 | 26.56 | 583.5 | +11.2 |
| 16 | 596.3 | 1.26 | 602.9 | +6.6 |
| 17 | 615.3 | 21.11 | 619.9 | +4.6 |
| 18 | 625.4 | 69.00 | 639.8 | +14.5 |
| 19 | 675.2 | 231.77 | 687.0 | +11.8 |
| 20 | 746.6 | 3.35 | 757.9 | +11.2 |
| 21 | 748.5 | 1.69 | 760.4 | +11.9 |
| 22 | 774.5 | 53.83 | 789.9 | +15.4 |
| 23 | 791.3 | 10.86 | 804.5 | +13.2 |
| 24 | 803.4 | 23.77 | 816.1 | +12.6 |
| 25 | 862.9 | 7.30 | 879.4 | +16.5 |
| 26 | 880.1 | 7.68 | 892.8 | +12.7 |
| 27 | 893.9 | 6.72 | 902.7 | +8.8 |
| 28 | 907.7 | 28.97 | 930.2 | +22.6 |
| 29 | 957.9 | 2.41 | 986.1 | +28.3 |
| 30 | 972.5 | 12.26 | 989.0 | +16.6 |
| 31 | 993.5 | 0.32 | 1020.8 | +27.3 |
| 32 | 1061.0 | 5.42 | 1069.2 | +8.2 |
| 33 | 1081.9 | 14.67 | 1096.8 | +14.9 |
| 34 | 1121.7 | 41.64 | 1131.9 | +10.1 |
| 35 | 1151.9 | 9.80 | 1149.0 | -2.8 |
| 36 | 1183.1 | 0.67 | 1175.2 | -7.8 |
| 37 | 1206.5 | 0.39 | 1210.0 | +3.4 |
| 38 | 1243.8 | 2.35 | 1243.9 | +0.2 |
| 39 | 1279.4 | 1.34 | 1276.1 | -3.3 |
| 40 | 1325.4 | 13.57 | 1325.3 | -0.1 |
| 41 | 1391.4 | 407.51 | 1394.7 | +3.2 |
| 42 | 1400.0 | 39.92 | 1435.8 | +35.8 |
| 43 | 1431.5 | 9.25 | 1438.7 | +7.3 |
| 44 | 1443.7 | 51.80 | 1457.2 | +13.5 |
| 45 | 1490.6 | 13.09 | 1502.7 | +12.1 |
| 46 | 1501.3 | 26.49 | 1518.8 | +17.5 |
| 47 | 1570.3 | 57.30 | 1598.2 | +28.0 |
| 48 | 1619.9 | 164.10 | 1646.2 | +26.2 |
| 49 | 1640.8 | 23.33 | 1668.0 | +27.2 |
| 50 | 1666.5 | 38.04 | 1695.3 | +28.8 |
| 51 | 1678.7 | 5.35 | 1718.8 | +40.1 |
| 52 | 1700.5 | 123.40 | 1727.1 | +26.6 |
| 53 | 3187.2 | 0.30 | 3230.0 | +42.7 |
| 54 | 3194.9 | 4.25 | 3238.1 | +43.2 |
| 55 | 3206.9 | 23.89 | 3250.5 | +43.6 |
| 56 | 3215.6 | 22.90 | 3258.9 | +43.3 |
| 57 | 3238.1 | 4.36 | 3281.9 | +43.8 |
| 58 | 3249.3 | 1.86 | 3292.3 | +43.0 |
| 59 | 3551.6 | 14.30 | 3600.3 | +48.7 |
| 60 | 3646.4 | 12.01 | 3696.7 | +50.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 10 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, 2026-09-26 02:32:01 → 2026-09-26 03:37:32, 3930 s, peak 4.86 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