naphthalene+COOH+NO2 C11H7NO4
B_4b805b96e0 · SMILES O=C(O)c1ccc2c([N+](=O)[O-])cccc2c1 · InChIKey CBXYXWXINWKKRP-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1200 cm⁻¹ (8.3 µm), 352 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 | 50.9 | 0.29 | 81.5 | +30.6 |
| 2 | 58.4 | 3.62 | 94.3 | +35.9 |
| 3 | 73.0 | 0.20 | 121.7 | +48.7 |
| 4 | 124.7 | 1.27 | 144.9 | +20.3 |
| 5 | 142.8 | 2.83 | 158.5 | +15.7 |
| 6 | 220.5 | 0.12 | 232.3 | +11.8 |
| 7 | 228.8 | 0.26 | 241.2 | +12.4 |
| 8 | 249.7 | 0.17 | 263.7 | +14.0 |
| 9 | 317.7 | 3.75 | 327.0 | +9.3 |
| 10 | 365.1 | 0.56 | 378.1 | +13.0 |
| 11 | 377.5 | 0.42 | 384.8 | +7.2 |
| 12 | 409.9 | 0.69 | 423.3 | +13.5 |
| 13 | 484.9 | 4.70 | 495.5 | +10.6 |
| 14 | 488.6 | 13.60 | 500.3 | +11.7 |
| 15 | 530.0 | 6.87 | 538.3 | +8.3 |
| 16 | 543.9 | 0.21 | 550.0 | +6.1 |
| 17 | 559.4 | 20.49 | 569.2 | +9.8 |
| 18 | 592.6 | 33.10 | 612.5 | +19.9 |
| 19 | 622.3 | 37.62 | 635.4 | +13.1 |
| 20 | 653.6 | 52.25 | 681.1 | +27.5 |
| 21 | 676.7 | 2.91 | 684.7 | +7.9 |
| 22 | 717.5 | 50.29 | 726.5 | +9.0 |
| 23 | 746.6 | 0.85 | 762.3 | +15.7 |
| 24 | 754.7 | 18.36 | 777.6 | +22.8 |
| 25 | 785.0 | 66.91 | 800.9 | +16.0 |
| 26 | 803.1 | 20.44 | 816.0 | +12.8 |
| 27 | 830.2 | 16.69 | 844.9 | +14.7 |
| 28 | 859.6 | 15.49 | 869.8 | +10.2 |
| 29 | 866.1 | 8.35 | 878.7 | +12.6 |
| 30 | 931.6 | 14.92 | 943.6 | +12.1 |
| 31 | 939.3 | 7.77 | 963.6 | +24.4 |
| 32 | 965.0 | 3.74 | 988.5 | +23.5 |
| 33 | 995.0 | 2.28 | 1023.5 | +28.5 |
| 34 | 998.9 | 0.12 | 1024.4 | +25.5 |
| 35 | 1016.0 | 9.54 | 1030.3 | +14.2 |
| 36 | 1112.5 | 1.92 | 1119.8 | +7.2 |
| 37 | 1133.6 | 37.40 | 1146.0 | +12.5 |
| 38 | 1182.5 | 91.42 | 1177.7 | -4.9 |
| 39 | 1196.8 | 12.63 | 1197.8 | +1.0 |
| 40 | 1200.3 | 352.36 | 1222.2 | +22.0 |
| 41 | 1225.4 | 8.28 | 1233.0 | +7.6 |
| 42 | 1252.7 | 2.75 | 1252.9 | +0.2 |
| 43 | 1292.5 | 15.82 | 1298.9 | +6.4 |
| 44 | 1384.3 | 302.73 | 1377.0 | -7.3 |
| 45 | 1386.5 | 99.80 | 1399.7 | +13.2 |
| 46 | 1391.9 | 11.19 | 1412.3 | +20.5 |
| 47 | 1408.0 | 43.40 | 1431.0 | +23.0 |
| 48 | 1424.0 | 44.13 | 1438.5 | +14.4 |
| 49 | 1462.9 | 14.28 | 1478.8 | +15.9 |
| 50 | 1510.9 | 2.53 | 1527.2 | +16.2 |
| 51 | 1555.9 | 21.98 | 1585.8 | +29.9 |
| 52 | 1615.1 | 56.07 | 1644.5 | +29.4 |
| 53 | 1626.3 | 123.72 | 1653.3 | +27.0 |
| 54 | 1664.0 | 7.49 | 1692.8 | +28.8 |
| 55 | 1684.7 | 79.90 | 1731.5 | +46.8 |
| 56 | 1823.0 | 287.67 | 1857.0 | +34.0 |
| 57 | 3196.8 | 2.34 | 3239.3 | +42.5 |
| 58 | 3216.8 | 0.50 | 3259.8 | +43.1 |
| 59 | 3219.0 | 12.37 | 3260.9 | +41.9 |
| 60 | 3233.8 | 1.10 | 3276.1 | +42.3 |
| 61 | 3250.4 | 1.38 | 3293.0 | +42.6 |
| 62 | 3280.0 | 2.14 | 3323.5 | +43.5 |
| 63 | 3697.1 | 92.40 | 3736.5 | +39.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-16, 2026-09-29 11:35:55 → 2026-09-29 12:52:07, 4572 s, peak 5.26 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