naphthalene+CHO+NO2 C11H7NO3
B_225c2cf95d · SMILES O=C(c1cccc2ccccc12)[N+](=O)[O-] · InChIKey UYSYYYARAMGZAJ-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 1852 cm⁻¹ (5.4 µm), 335 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 | 42.7 | 0.36 | 77.9 | +35.3 |
| 2 | 62.1 | 0.04 | 97.5 | +35.4 |
| 3 | 84.3 | 0.14 | 124.3 | +40.0 |
| 4 | 144.0 | 3.59 | 154.3 | +10.3 |
| 5 | 177.8 | 1.72 | 190.0 | +12.3 |
| 6 | 188.1 | 0.59 | 196.2 | +8.0 |
| 7 | 255.7 | 4.02 | 264.8 | +9.1 |
| 8 | 289.2 | 3.62 | 311.4 | +22.2 |
| 9 | 345.9 | 4.59 | 354.5 | +8.6 |
| 10 | 363.0 | 4.27 | 378.6 | +15.7 |
| 11 | 416.7 | 0.45 | 426.9 | +10.2 |
| 12 | 443.1 | 7.30 | 452.4 | +9.2 |
| 13 | 480.1 | 0.10 | 490.2 | +10.1 |
| 14 | 518.1 | 14.61 | 524.1 | +6.1 |
| 15 | 523.5 | 23.13 | 531.4 | +7.9 |
| 16 | 543.2 | 2.88 | 547.8 | +4.6 |
| 17 | 622.3 | 4.21 | 637.4 | +15.2 |
| 18 | 669.4 | 14.00 | 675.0 | +5.6 |
| 19 | 696.3 | 23.77 | 716.6 | +20.3 |
| 20 | 753.9 | 3.07 | 760.0 | +6.1 |
| 21 | 777.5 | 6.51 | 794.6 | +17.0 |
| 22 | 796.3 | 44.66 | 808.6 | +12.3 |
| 23 | 805.4 | 51.49 | 817.2 | +11.8 |
| 24 | 809.2 | 4.07 | 821.6 | +12.4 |
| 25 | 830.9 | 21.35 | 843.9 | +13.0 |
| 26 | 853.8 | 2.29 | 868.5 | +14.7 |
| 27 | 892.4 | 0.74 | 905.5 | +13.1 |
| 28 | 936.8 | 27.87 | 954.0 | +17.2 |
| 29 | 952.1 | 4.54 | 972.1 | +20.0 |
| 30 | 971.5 | 2.64 | 996.6 | +25.1 |
| 31 | 992.7 | 0.96 | 1020.9 | +28.1 |
| 32 | 1006.2 | 0.22 | 1031.3 | +25.1 |
| 33 | 1051.8 | 11.93 | 1059.1 | +7.3 |
| 34 | 1078.6 | 27.09 | 1090.2 | +11.6 |
| 35 | 1124.2 | 13.04 | 1132.1 | +7.9 |
| 36 | 1182.2 | 3.40 | 1173.2 | -9.0 |
| 37 | 1206.0 | 6.14 | 1203.9 | -2.0 |
| 38 | 1211.1 | 14.23 | 1209.8 | -1.2 |
| 39 | 1251.8 | 16.62 | 1243.9 | -7.9 |
| 40 | 1263.1 | 96.75 | 1274.4 | +11.3 |
| 41 | 1314.9 | 9.25 | 1323.5 | +8.6 |
| 42 | 1389.3 | 24.10 | 1372.1 | -17.3 |
| 43 | 1404.8 | 15.71 | 1411.2 | +6.4 |
| 44 | 1419.2 | 38.46 | 1444.0 | +24.8 |
| 45 | 1440.1 | 2.36 | 1457.5 | +17.4 |
| 46 | 1490.1 | 0.53 | 1499.9 | +9.8 |
| 47 | 1508.6 | 7.95 | 1522.4 | +13.9 |
| 48 | 1568.2 | 29.93 | 1595.1 | +26.9 |
| 49 | 1624.1 | 49.25 | 1659.3 | +35.1 |
| 50 | 1645.5 | 3.08 | 1671.3 | +25.8 |
| 51 | 1662.9 | 242.60 | 1691.8 | +28.9 |
| 52 | 1679.7 | 3.07 | 1721.8 | +42.1 |
| 53 | 1851.6 | 334.74 | 1886.6 | +35.0 |
| 54 | 3186.3 | 0.22 | 3229.7 | +43.4 |
| 55 | 3190.0 | 5.17 | 3232.4 | +42.5 |
| 56 | 3199.9 | 11.97 | 3242.1 | +42.2 |
| 57 | 3211.5 | 11.89 | 3253.5 | +42.0 |
| 58 | 3214.0 | 19.59 | 3255.9 | +41.9 |
| 59 | 3226.4 | 4.82 | 3268.6 | +42.2 |
| 60 | 3237.4 | 4.41 | 3279.7 | +42.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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-hel1-14, 2026-09-28 15:41:22 → 2026-09-28 16:59:36, 4693 s, peak 5.23 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