naphthalene+NO2+CONH2 C11H8N2O3
B_5049a45ed0 · SMILES NC(=O)c1cc([N+](=O)[O-])c2ccccc2c1 · InChIKey HWNIUJIGANDGAY-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1383 cm⁻¹ (7.2 µm), 280 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 | 49.4 | 7.10 | 83.5 | +34.1 |
| 2 | 54.8 | 5.02 | 97.0 | +42.2 |
| 3 | 85.8 | 0.58 | 124.4 | +38.6 |
| 4 | 109.8 | 1.42 | 127.3 | +17.5 |
| 5 | 143.5 | 8.08 | 153.9 | +10.4 |
| 6 | 197.3 | 1.04 | 211.8 | +14.5 |
| 7 | 228.0 | 0.64 | 240.2 | +12.2 |
| 8 | 260.6 | 3.54 | 272.4 | +11.8 |
| 9 | 326.3 | 2.42 | 332.7 | +6.4 |
| 10 | 347.4 | 5.52 | 356.0 | +8.6 |
| 11 | 369.7 | 1.97 | 380.3 | +10.6 |
| 12 | 389.1 | 187.08 | 415.0 | +26.0 |
| 13 | 414.3 | 0.10 | 424.1 | +9.9 |
| 14 | 439.5 | 6.94 | 449.5 | +10.0 |
| 15 | 476.8 | 17.69 | 491.2 | +14.4 |
| 16 | 520.0 | 19.14 | 526.8 | +6.7 |
| 17 | 536.6 | 1.26 | 542.6 | +6.0 |
| 18 | 567.8 | 15.85 | 579.0 | +11.1 |
| 19 | 575.9 | 29.08 | 585.1 | +9.2 |
| 20 | 630.0 | 11.92 | 641.5 | +11.5 |
| 21 | 639.8 | 8.07 | 647.8 | +8.0 |
| 22 | 657.8 | 15.90 | 665.2 | +7.4 |
| 23 | 728.0 | 7.15 | 739.8 | +11.8 |
| 24 | 747.3 | 11.29 | 762.4 | +15.1 |
| 25 | 771.5 | 1.89 | 784.3 | +12.8 |
| 26 | 783.1 | 59.05 | 797.0 | +13.9 |
| 27 | 794.0 | 12.60 | 809.8 | +15.8 |
| 28 | 805.1 | 19.70 | 819.7 | +14.6 |
| 29 | 881.9 | 4.69 | 889.9 | +8.0 |
| 30 | 887.0 | 1.26 | 896.2 | +9.3 |
| 31 | 929.6 | 19.60 | 948.7 | +19.1 |
| 32 | 935.7 | 5.89 | 957.6 | +21.9 |
| 33 | 962.0 | 2.10 | 979.1 | +17.1 |
| 34 | 982.6 | 7.29 | 1004.3 | +21.8 |
| 35 | 1006.9 | 0.03 | 1032.9 | +26.0 |
| 36 | 1019.4 | 13.70 | 1034.7 | +15.3 |
| 37 | 1064.6 | 5.52 | 1075.3 | +10.7 |
| 38 | 1105.3 | 3.25 | 1117.7 | +12.4 |
| 39 | 1145.3 | 9.84 | 1154.8 | +9.5 |
| 40 | 1182.6 | 1.16 | 1180.1 | -2.5 |
| 41 | 1197.2 | 9.55 | 1194.7 | -2.5 |
| 42 | 1235.4 | 16.26 | 1241.6 | +6.1 |
| 43 | 1249.6 | 27.36 | 1248.8 | -0.8 |
| 44 | 1293.3 | 16.28 | 1301.1 | +7.8 |
| 45 | 1362.0 | 225.30 | 1363.7 | +1.6 |
| 46 | 1383.5 | 279.57 | 1398.2 | +14.8 |
| 47 | 1397.5 | 23.53 | 1417.2 | +19.6 |
| 48 | 1406.1 | 64.91 | 1427.5 | +21.4 |
| 49 | 1429.1 | 39.08 | 1437.7 | +8.6 |
| 50 | 1469.0 | 15.03 | 1483.2 | +14.2 |
| 51 | 1502.2 | 24.63 | 1521.8 | +19.6 |
| 52 | 1556.4 | 19.54 | 1585.2 | +28.9 |
| 53 | 1613.7 | 42.49 | 1643.6 | +29.9 |
| 54 | 1623.2 | 93.89 | 1650.0 | +26.8 |
| 55 | 1649.8 | 128.04 | 1664.2 | +14.4 |
| 56 | 1662.4 | 69.56 | 1691.5 | +29.0 |
| 57 | 1682.5 | 50.43 | 1728.7 | +46.2 |
| 58 | 1790.0 | 253.92 | 1820.9 | +31.0 |
| 59 | 3191.3 | 0.04 | 3233.8 | +42.4 |
| 60 | 3200.3 | 13.22 | 3242.7 | +42.4 |
| 61 | 3214.8 | 18.78 | 3257.1 | +42.3 |
| 62 | 3218.6 | 3.28 | 3261.7 | +43.1 |
| 63 | 3248.5 | 1.00 | 3293.5 | +45.1 |
| 64 | 3278.4 | 2.90 | 3322.1 | +43.7 |
| 65 | 3583.3 | 50.19 | 3630.9 | +47.6 |
| 66 | 3701.5 | 34.26 | 3749.8 | +48.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-16, 2026-09-29 14:21:01 → 2026-09-29 15:42:38, 4896 s, peak 5.5 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