biphenyl+NO2 C12H9NO2
B_223abbbf04 · SMILES O=[N+]([O-])c1cccc(-c2ccccc2)c1 · InChIKey FYRPEHRWMVMHQM-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1399 cm⁻¹ (7.1 µm), 315 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 | 48.8 | 0.00 | 67.5 | +18.8 |
| 2 | 53.8 | 0.48 | 100.8 | +47.1 |
| 3 | 86.6 | 0.70 | 113.1 | +26.5 |
| 4 | 105.3 | 0.43 | 126.9 | +21.6 |
| 5 | 179.6 | 1.79 | 199.8 | +20.2 |
| 6 | 220.3 | 0.90 | 232.5 | +12.3 |
| 7 | 284.4 | 0.04 | 293.5 | +9.0 |
| 8 | 294.9 | 0.41 | 304.2 | +9.2 |
| 9 | 371.3 | 0.46 | 379.7 | +8.4 |
| 10 | 412.8 | 0.63 | 420.9 | +8.0 |
| 11 | 418.2 | 0.41 | 426.3 | +8.1 |
| 12 | 444.0 | 0.09 | 455.8 | +11.7 |
| 13 | 499.9 | 3.89 | 510.0 | +10.1 |
| 14 | 555.1 | 1.36 | 562.7 | +7.6 |
| 15 | 575.2 | 0.90 | 587.4 | +12.2 |
| 16 | 626.0 | 7.90 | 630.3 | +4.3 |
| 17 | 635.0 | 1.16 | 638.7 | +3.7 |
| 18 | 688.6 | 10.50 | 696.2 | +7.6 |
| 19 | 700.2 | 7.31 | 715.4 | +15.2 |
| 20 | 714.1 | 19.02 | 722.9 | +8.8 |
| 21 | 746.3 | 57.58 | 765.0 | +18.7 |
| 22 | 779.7 | 28.05 | 791.8 | +12.0 |
| 23 | 785.1 | 12.69 | 800.0 | +14.9 |
| 24 | 828.0 | 9.62 | 844.8 | +16.8 |
| 25 | 860.7 | 0.49 | 872.4 | +11.7 |
| 26 | 890.9 | 20.28 | 906.6 | +15.7 |
| 27 | 924.1 | 5.34 | 943.5 | +19.4 |
| 28 | 943.0 | 2.15 | 964.1 | +21.1 |
| 29 | 956.6 | 3.75 | 980.9 | +24.2 |
| 30 | 971.5 | 0.55 | 997.7 | +26.2 |
| 31 | 995.5 | 0.40 | 1022.5 | +27.0 |
| 32 | 999.2 | 0.11 | 1024.7 | +25.4 |
| 33 | 1015.5 | 0.72 | 1025.3 | +9.8 |
| 34 | 1020.8 | 0.22 | 1029.1 | +8.3 |
| 35 | 1049.8 | 2.39 | 1060.0 | +10.2 |
| 36 | 1076.5 | 2.52 | 1083.5 | +7.0 |
| 37 | 1115.3 | 3.97 | 1122.7 | +7.4 |
| 38 | 1120.4 | 8.95 | 1129.5 | +9.1 |
| 39 | 1127.2 | 37.04 | 1145.8 | +18.6 |
| 40 | 1194.9 | 0.07 | 1188.0 | -6.9 |
| 41 | 1202.9 | 2.24 | 1203.2 | +0.3 |
| 42 | 1219.9 | 0.36 | 1218.2 | -1.7 |
| 43 | 1300.5 | 1.24 | 1289.6 | -10.9 |
| 44 | 1315.7 | 8.68 | 1315.1 | -0.6 |
| 45 | 1343.1 | 1.97 | 1323.8 | -19.3 |
| 46 | 1358.9 | 7.95 | 1348.5 | -10.4 |
| 47 | 1376.4 | 3.46 | 1366.1 | -10.3 |
| 48 | 1398.7 | 314.92 | 1443.8 | +45.1 |
| 49 | 1466.2 | 4.26 | 1479.7 | +13.5 |
| 50 | 1500.9 | 2.77 | 1514.3 | +13.4 |
| 51 | 1523.9 | 19.59 | 1536.0 | +12.1 |
| 52 | 1552.0 | 3.83 | 1570.8 | +18.8 |
| 53 | 1621.2 | 84.73 | 1650.3 | +29.1 |
| 54 | 1632.6 | 110.87 | 1664.3 | +31.7 |
| 55 | 1642.5 | 13.90 | 1677.9 | +35.4 |
| 56 | 1662.7 | 2.88 | 1700.7 | +38.0 |
| 57 | 1678.6 | 18.20 | 1715.4 | +36.8 |
| 58 | 3183.8 | 4.50 | 3226.7 | +42.9 |
| 59 | 3189.3 | 0.42 | 3232.6 | +43.3 |
| 60 | 3197.4 | 19.46 | 3240.8 | +43.5 |
| 61 | 3200.2 | 1.40 | 3242.7 | +42.6 |
| 62 | 3204.7 | 27.40 | 3247.7 | +43.0 |
| 63 | 3213.5 | 21.08 | 3256.0 | +42.5 |
| 64 | 3215.3 | 11.46 | 3257.7 | +42.5 |
| 65 | 3251.9 | 2.04 | 3295.4 | +43.5 |
| 66 | 3256.0 | 2.37 | 3298.2 | +42.2 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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, 2026-09-28 11:56:23 → 2026-09-28 13:08:26, 4322 s, peak 5.05 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