biphenyl+CONH2 C13H11NO
B_5289caec1d · SMILES NC(=O)c1ccc(-c2ccccc2)cc1 · InChIKey LUQVCHRDAGWYMG-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1785 cm⁻¹ (5.6 µm), 273 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 | 52.8 | 4.09 | 65.2 | +12.4 |
| 2 | 54.6 | 2.00 | 87.9 | +33.3 |
| 3 | 82.9 | 1.67 | 103.0 | +20.1 |
| 4 | 94.1 | 1.67 | 109.5 | +15.3 |
| 5 | 162.9 | 1.12 | 174.6 | +11.7 |
| 6 | 206.2 | 8.33 | 217.2 | +11.0 |
| 7 | 248.7 | 0.04 | 251.1 | +2.4 |
| 8 | 304.9 | 0.40 | 315.7 | +10.8 |
| 9 | 375.6 | 3.78 | 382.8 | +7.1 |
| 10 | 416.7 | 9.58 | 429.0 | +12.3 |
| 11 | 422.1 | 79.04 | 434.3 | +12.2 |
| 12 | 423.5 | 93.27 | 446.9 | +23.4 |
| 13 | 444.4 | 4.33 | 451.2 | +6.8 |
| 14 | 494.5 | 18.65 | 505.1 | +10.6 |
| 15 | 503.5 | 16.92 | 511.9 | +8.4 |
| 16 | 551.3 | 13.47 | 563.7 | +12.4 |
| 17 | 577.4 | 29.82 | 588.8 | +11.5 |
| 18 | 622.0 | 14.29 | 630.9 | +8.9 |
| 19 | 632.4 | 0.41 | 635.9 | +3.5 |
| 20 | 653.9 | 0.54 | 657.9 | +4.0 |
| 21 | 704.2 | 23.13 | 713.8 | +9.5 |
| 22 | 714.0 | 23.80 | 726.2 | +12.2 |
| 23 | 721.3 | 15.33 | 737.2 | +15.9 |
| 24 | 763.7 | 81.67 | 779.1 | +15.4 |
| 25 | 795.5 | 1.37 | 810.9 | +15.4 |
| 26 | 800.8 | 3.71 | 814.4 | +13.6 |
| 27 | 858.3 | 3.11 | 873.2 | +14.9 |
| 28 | 861.1 | 0.93 | 881.5 | +20.4 |
| 29 | 877.6 | 13.14 | 895.4 | +17.7 |
| 30 | 932.5 | 1.27 | 955.8 | +23.4 |
| 31 | 968.4 | 1.22 | 993.0 | +24.6 |
| 32 | 971.2 | 0.11 | 1003.8 | +32.6 |
| 33 | 994.8 | 1.15 | 1021.2 | +26.4 |
| 34 | 997.2 | 0.18 | 1024.2 | +27.0 |
| 35 | 1017.3 | 1.39 | 1027.1 | +9.9 |
| 36 | 1025.5 | 8.25 | 1033.6 | +8.1 |
| 37 | 1044.9 | 0.27 | 1053.5 | +8.6 |
| 38 | 1070.4 | 1.36 | 1079.5 | +9.1 |
| 39 | 1101.2 | 14.24 | 1115.0 | +13.8 |
| 40 | 1114.5 | 3.16 | 1121.9 | +7.4 |
| 41 | 1147.2 | 0.69 | 1152.1 | +4.9 |
| 42 | 1155.6 | 6.55 | 1167.1 | +11.6 |
| 43 | 1194.0 | 0.03 | 1186.5 | -7.5 |
| 44 | 1215.9 | 0.16 | 1216.1 | +0.2 |
| 45 | 1224.8 | 9.68 | 1225.8 | +1.0 |
| 46 | 1313.4 | 0.36 | 1287.3 | -26.2 |
| 47 | 1316.2 | 2.20 | 1311.5 | -4.8 |
| 48 | 1345.9 | 8.73 | 1337.0 | -8.9 |
| 49 | 1351.5 | 4.93 | 1345.2 | -6.3 |
| 50 | 1370.4 | 56.86 | 1365.6 | -4.8 |
| 51 | 1378.2 | 272.03 | 1404.5 | +26.3 |
| 52 | 1447.3 | 17.37 | 1457.7 | +10.4 |
| 53 | 1495.7 | 4.01 | 1507.8 | +12.1 |
| 54 | 1539.2 | 12.80 | 1550.1 | +10.9 |
| 55 | 1563.7 | 0.38 | 1586.4 | +22.7 |
| 56 | 1610.3 | 4.54 | 1642.5 | +32.2 |
| 57 | 1639.0 | 3.07 | 1662.0 | +23.0 |
| 58 | 1646.5 | 168.52 | 1672.4 | +25.9 |
| 59 | 1661.6 | 1.36 | 1700.5 | +38.9 |
| 60 | 1667.8 | 60.22 | 1710.3 | +42.5 |
| 61 | 1785.2 | 272.58 | 1817.3 | +32.1 |
| 62 | 3181.5 | 5.82 | 3224.7 | +43.2 |
| 63 | 3186.8 | 5.34 | 3231.0 | +44.1 |
| 64 | 3188.7 | 12.40 | 3232.9 | +44.1 |
| 65 | 3196.5 | 15.17 | 3240.6 | +44.1 |
| 66 | 3199.3 | 3.96 | 3243.1 | +43.8 |
| 67 | 3203.9 | 19.43 | 3247.4 | +43.5 |
| 68 | 3206.6 | 27.11 | 3250.2 | +43.7 |
| 69 | 3212.1 | 20.16 | 3254.8 | +42.7 |
| 70 | 3226.6 | 2.31 | 3269.9 | +43.3 |
| 71 | 3576.9 | 39.18 | 3625.5 | +48.6 |
| 72 | 3695.2 | 25.02 | 3744.2 | +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-hel1-14, 2026-09-30 09:09:28 → 2026-09-30 10:43:32, 5643 s, peak 5.57 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