naphthalene+CN+NO2 C11H6N2O2
B_1f3de8463a · SMILES N#Cc1cc([N+](=O)[O-])cc2ccccc12 · InChIKey XEKYKQMZVDPEBX-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1396 cm⁻¹ (7.2 µm), 310 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)
57 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 | 57.4 | 0.22 | 102.0 | +44.6 |
| 2 | 93.4 | 0.63 | 124.9 | +31.5 |
| 3 | 111.7 | 3.74 | 129.8 | +18.2 |
| 4 | 124.9 | 5.95 | 143.8 | +18.9 |
| 5 | 187.5 | 0.24 | 200.8 | +13.4 |
| 6 | 196.6 | 2.85 | 209.9 | +13.4 |
| 7 | 264.5 | 1.15 | 279.0 | +14.4 |
| 8 | 339.4 | 0.81 | 345.0 | +5.6 |
| 9 | 364.6 | 1.21 | 379.1 | +14.6 |
| 10 | 386.7 | 1.19 | 402.3 | +15.6 |
| 11 | 444.1 | 0.68 | 452.4 | +8.3 |
| 12 | 471.4 | 11.04 | 477.7 | +6.3 |
| 13 | 481.0 | 0.28 | 492.4 | +11.4 |
| 14 | 497.6 | 1.85 | 510.3 | +12.7 |
| 15 | 542.5 | 0.63 | 550.7 | +8.3 |
| 16 | 587.5 | 0.02 | 599.5 | +12.1 |
| 17 | 611.2 | 7.46 | 616.1 | +4.9 |
| 18 | 639.6 | 2.21 | 648.1 | +8.5 |
| 19 | 649.0 | 0.16 | 660.0 | +11.0 |
| 20 | 744.4 | 6.16 | 753.3 | +8.9 |
| 21 | 749.3 | 2.08 | 764.7 | +15.5 |
| 22 | 781.8 | 44.37 | 794.3 | +12.4 |
| 23 | 796.1 | 13.84 | 808.0 | +11.9 |
| 24 | 804.5 | 33.28 | 816.5 | +11.9 |
| 25 | 887.0 | 2.42 | 894.8 | +7.8 |
| 26 | 890.1 | 1.48 | 899.9 | +9.8 |
| 27 | 934.7 | 5.36 | 957.7 | +22.9 |
| 28 | 950.0 | 14.50 | 966.0 | +15.9 |
| 29 | 953.1 | 17.33 | 969.1 | +16.0 |
| 30 | 977.3 | 6.36 | 1001.6 | +24.3 |
| 31 | 1008.9 | 0.01 | 1035.0 | +26.1 |
| 32 | 1048.7 | 4.06 | 1058.2 | +9.5 |
| 33 | 1064.0 | 0.13 | 1075.0 | +11.0 |
| 34 | 1118.0 | 49.60 | 1129.3 | +11.3 |
| 35 | 1181.6 | 5.80 | 1174.8 | -6.8 |
| 36 | 1200.2 | 0.23 | 1194.7 | -5.5 |
| 37 | 1233.7 | 2.25 | 1230.0 | -3.7 |
| 38 | 1263.6 | 7.60 | 1257.9 | -5.7 |
| 39 | 1306.5 | 2.53 | 1314.5 | +8.0 |
| 40 | 1383.5 | 106.26 | 1376.2 | -7.3 |
| 41 | 1395.9 | 310.47 | 1422.9 | +27.0 |
| 42 | 1415.1 | 9.62 | 1425.9 | +10.8 |
| 43 | 1422.0 | 10.35 | 1443.5 | +21.5 |
| 44 | 1473.4 | 11.49 | 1484.0 | +10.6 |
| 45 | 1495.5 | 1.86 | 1513.5 | +18.1 |
| 46 | 1561.0 | 10.02 | 1588.4 | +27.4 |
| 47 | 1621.0 | 56.69 | 1648.5 | +27.6 |
| 48 | 1636.9 | 2.53 | 1670.6 | +33.7 |
| 49 | 1667.1 | 121.35 | 1695.5 | +28.5 |
| 50 | 1675.7 | 24.12 | 1718.4 | +42.7 |
| 51 | 2347.2 | 18.24 | 2387.2 | +40.0 |
| 52 | 3194.2 | 0.17 | 3236.2 | +42.0 |
| 53 | 3202.2 | 5.95 | 3244.2 | +42.0 |
| 54 | 3213.6 | 9.58 | 3255.6 | +42.0 |
| 55 | 3221.2 | 13.41 | 3263.1 | +41.9 |
| 56 | 3241.2 | 2.62 | 3283.9 | +42.7 |
| 57 | 3261.5 | 8.69 | 3303.3 | +41.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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, 2026-09-28 15:59:28 → 2026-09-28 16:59:16, 3588 s, peak 4.55 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