naphthalene+CN+NO2 C11H6N2O2
B_10957f41e3 · SMILES N#Cc1ccc2cccc([N+](=O)[O-])c2c1 · InChIKey XUTQMQLDLOCRRS-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
36 infrared-active bands (500–3500 cm⁻¹); the strongest at 1385 cm⁻¹ (7.2 µm), 284 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 | 53.1 | 0.22 | 87.9 | +34.8 |
| 2 | 73.6 | 0.07 | 120.7 | +47.2 |
| 3 | 116.6 | 2.49 | 136.3 | +19.7 |
| 4 | 128.6 | 2.48 | 146.3 | +17.6 |
| 5 | 191.8 | 3.00 | 204.5 | +12.7 |
| 6 | 237.5 | 4.97 | 254.3 | +16.8 |
| 7 | 244.7 | 1.60 | 262.6 | +17.9 |
| 8 | 353.4 | 0.14 | 360.1 | +6.6 |
| 9 | 363.5 | 2.16 | 377.7 | +14.2 |
| 10 | 400.3 | 0.59 | 411.5 | +11.2 |
| 11 | 414.0 | 0.73 | 421.3 | +7.3 |
| 12 | 447.9 | 0.84 | 463.7 | +15.9 |
| 13 | 475.7 | 2.89 | 482.8 | +7.1 |
| 14 | 520.7 | 9.80 | 528.7 | +8.0 |
| 15 | 562.5 | 0.30 | 575.7 | +13.3 |
| 16 | 581.3 | 0.64 | 596.4 | +15.1 |
| 17 | 599.1 | 3.86 | 606.8 | +7.7 |
| 18 | 666.6 | 1.87 | 680.1 | +13.5 |
| 19 | 676.2 | 6.97 | 683.7 | +7.5 |
| 20 | 692.1 | 1.48 | 696.6 | +4.6 |
| 21 | 753.4 | 18.71 | 770.5 | +17.1 |
| 22 | 762.5 | 7.29 | 778.5 | +16.0 |
| 23 | 803.3 | 19.40 | 816.5 | +13.3 |
| 24 | 816.2 | 1.38 | 829.6 | +13.4 |
| 25 | 861.7 | 43.69 | 876.1 | +14.4 |
| 26 | 881.5 | 11.85 | 891.6 | +10.1 |
| 27 | 912.8 | 13.16 | 925.6 | +12.8 |
| 28 | 936.3 | 10.59 | 951.0 | +14.6 |
| 29 | 954.4 | 1.32 | 972.8 | +18.4 |
| 30 | 979.3 | 0.25 | 1003.4 | +24.0 |
| 31 | 997.7 | 1.37 | 1028.3 | +30.6 |
| 32 | 1032.1 | 14.33 | 1047.4 | +15.3 |
| 33 | 1110.4 | 1.83 | 1113.7 | +3.3 |
| 34 | 1174.9 | 8.97 | 1176.6 | +1.7 |
| 35 | 1189.0 | 2.05 | 1190.7 | +1.8 |
| 36 | 1195.4 | 1.18 | 1202.1 | +6.7 |
| 37 | 1240.2 | 16.65 | 1235.3 | -4.9 |
| 38 | 1255.2 | 4.51 | 1263.9 | +8.8 |
| 39 | 1297.3 | 17.70 | 1306.0 | +8.7 |
| 40 | 1373.0 | 1.81 | 1371.0 | -2.0 |
| 41 | 1385.4 | 283.63 | 1406.4 | +21.1 |
| 42 | 1403.8 | 7.32 | 1412.0 | +8.2 |
| 43 | 1423.2 | 18.27 | 1437.6 | +14.4 |
| 44 | 1476.7 | 3.47 | 1497.5 | +20.9 |
| 45 | 1497.9 | 7.15 | 1512.5 | +14.5 |
| 46 | 1552.8 | 5.59 | 1580.6 | +27.8 |
| 47 | 1607.3 | 64.21 | 1638.9 | +31.6 |
| 48 | 1629.9 | 115.43 | 1656.7 | +26.8 |
| 49 | 1661.8 | 25.69 | 1690.6 | +28.8 |
| 50 | 1683.2 | 17.20 | 1729.8 | +46.5 |
| 51 | 2351.2 | 20.51 | 2391.7 | +40.4 |
| 52 | 3195.6 | 0.26 | 3238.7 | +43.1 |
| 53 | 3199.8 | 7.41 | 3241.4 | +41.7 |
| 54 | 3219.6 | 11.89 | 3261.2 | +41.6 |
| 55 | 3227.0 | 4.58 | 3268.3 | +41.4 |
| 56 | 3252.6 | 1.67 | 3294.9 | +42.2 |
| 57 | 3284.6 | 7.60 | 3328.8 | +44.2 |
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-hel1-14, 2026-09-27 19:18:00 → 2026-09-27 20:27:16, 4156 s, peak 4.8 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