biphenyl+CONH2 C13H11NO
B_576b525cf2 · SMILES NC(=O)c1cccc(-c2ccccc2)c1 · InChIKey IYZIARNSXPGYSC-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1786 cm⁻¹ (5.6 µm), 272 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)
72 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 | 48.7 | 5.73 | 68.5 | +19.8 |
| 2 | 53.4 | 2.28 | 86.1 | +32.7 |
| 3 | 85.3 | 0.91 | 96.4 | +11.1 |
| 4 | 103.7 | 2.03 | 119.9 | +16.2 |
| 5 | 163.5 | 2.48 | 180.5 | +17.0 |
| 6 | 201.9 | 4.74 | 211.2 | +9.3 |
| 7 | 275.3 | 1.11 | 285.8 | +10.5 |
| 8 | 291.9 | 1.14 | 296.1 | +4.2 |
| 9 | 361.4 | 1.53 | 367.3 | +5.8 |
| 10 | 396.0 | 11.19 | 403.5 | +7.5 |
| 11 | 411.0 | 106.31 | 426.5 | +15.5 |
| 12 | 419.2 | 33.84 | 437.3 | +18.1 |
| 13 | 429.7 | 35.87 | 453.0 | +23.3 |
| 14 | 465.6 | 3.45 | 477.3 | +11.7 |
| 15 | 540.5 | 21.72 | 549.1 | +8.6 |
| 16 | 548.5 | 18.36 | 568.0 | +19.6 |
| 17 | 595.7 | 15.10 | 613.9 | +18.2 |
| 18 | 627.0 | 23.58 | 632.6 | +5.5 |
| 19 | 633.1 | 13.05 | 639.5 | +6.4 |
| 20 | 636.9 | 5.89 | 644.7 | +7.8 |
| 21 | 710.9 | 3.56 | 722.4 | +11.6 |
| 22 | 714.9 | 18.72 | 726.2 | +11.4 |
| 23 | 724.5 | 1.87 | 732.2 | +7.8 |
| 24 | 759.2 | 93.88 | 773.4 | +14.1 |
| 25 | 784.5 | 3.71 | 799.9 | +15.4 |
| 26 | 836.4 | 5.56 | 854.2 | +17.8 |
| 27 | 843.1 | 1.11 | 854.9 | +11.8 |
| 28 | 860.4 | 0.33 | 873.8 | +13.4 |
| 29 | 919.3 | 4.74 | 939.7 | +20.4 |
| 30 | 935.1 | 1.86 | 957.0 | +21.9 |
| 31 | 950.9 | 1.52 | 975.1 | +24.2 |
| 32 | 969.3 | 0.35 | 997.2 | +27.9 |
| 33 | 996.5 | 0.36 | 1021.8 | +25.3 |
| 34 | 996.5 | 0.40 | 1022.3 | +25.8 |
| 35 | 1015.0 | 0.44 | 1026.7 | +11.8 |
| 36 | 1019.9 | 0.46 | 1028.7 | +8.9 |
| 37 | 1049.9 | 3.28 | 1059.6 | +9.7 |
| 38 | 1078.8 | 0.90 | 1086.4 | +7.6 |
| 39 | 1097.2 | 13.51 | 1111.7 | +14.6 |
| 40 | 1113.9 | 2.86 | 1120.1 | +6.2 |
| 41 | 1128.8 | 3.15 | 1137.1 | +8.3 |
| 42 | 1151.6 | 3.54 | 1165.1 | +13.5 |
| 43 | 1193.7 | 0.03 | 1185.9 | -7.8 |
| 44 | 1204.3 | 2.11 | 1203.0 | -1.3 |
| 45 | 1217.9 | 0.27 | 1215.0 | -3.0 |
| 46 | 1303.7 | 25.02 | 1287.1 | -16.6 |
| 47 | 1316.6 | 3.22 | 1308.7 | -7.9 |
| 48 | 1345.1 | 0.24 | 1328.6 | -16.5 |
| 49 | 1357.7 | 3.46 | 1353.6 | -4.1 |
| 50 | 1373.0 | 12.47 | 1362.6 | -10.3 |
| 51 | 1381.7 | 213.24 | 1410.3 | +28.6 |
| 52 | 1455.5 | 4.34 | 1471.1 | +15.6 |
| 53 | 1498.0 | 4.38 | 1510.2 | +12.3 |
| 54 | 1529.9 | 13.19 | 1543.1 | +13.2 |
| 55 | 1550.6 | 5.40 | 1568.6 | +18.0 |
| 56 | 1630.3 | 8.26 | 1661.4 | +31.1 |
| 57 | 1642.2 | 12.67 | 1665.5 | +23.2 |
| 58 | 1645.1 | 136.11 | 1676.9 | +31.8 |
| 59 | 1657.3 | 11.38 | 1695.8 | +38.5 |
| 60 | 1662.9 | 7.39 | 1703.3 | +40.4 |
| 61 | 1786.4 | 271.73 | 1818.7 | +32.3 |
| 62 | 3180.8 | 6.48 | 3224.0 | +43.3 |
| 63 | 3186.0 | 0.70 | 3229.8 | +43.8 |
| 64 | 3190.1 | 14.07 | 3233.3 | +43.3 |
| 65 | 3195.3 | 12.27 | 3239.3 | +44.0 |
| 66 | 3198.3 | 4.39 | 3243.5 | +45.2 |
| 67 | 3202.5 | 27.49 | 3246.0 | +43.5 |
| 68 | 3206.6 | 22.79 | 3249.8 | +43.2 |
| 69 | 3211.6 | 20.30 | 3254.3 | +42.8 |
| 70 | 3230.4 | 3.39 | 3273.4 | +43.0 |
| 71 | 3578.9 | 31.00 | 3627.5 | +48.5 |
| 72 | 3698.0 | 27.32 | 3747.1 | +49.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-30 08:42:51 → 2026-09-30 10:08:44, 5152 s, peak 5.75 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