biphenyl+CONH2 C13H11NO
B_23a7c9c6b2 · SMILES NC(=O)c1ccccc1-c1ccccc1 · InChIKey GTKIGDZXPDCIKR-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
38 infrared-active bands (500–3500 cm⁻¹); the strongest at 1776 cm⁻¹ (5.6 µm), 298 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 | 36.3 | 4.02 | 58.0 | +21.8 |
| 2 | 58.8 | 1.20 | 79.0 | +20.3 |
| 3 | 83.1 | 0.22 | 98.5 | +15.4 |
| 4 | 105.0 | 1.07 | 117.5 | +12.5 |
| 5 | 144.5 | 1.16 | 158.2 | +13.7 |
| 6 | 213.0 | 3.84 | 220.8 | +7.8 |
| 7 | 276.3 | 2.22 | 282.8 | +6.5 |
| 8 | 300.0 | 1.12 | 307.9 | +7.9 |
| 9 | 317.3 | 13.22 | 324.8 | +7.5 |
| 10 | 353.3 | 214.65 | 376.5 | +23.2 |
| 11 | 395.5 | 16.45 | 403.3 | +7.8 |
| 12 | 413.6 | 0.47 | 422.7 | +9.1 |
| 13 | 419.4 | 2.06 | 428.0 | +8.5 |
| 14 | 499.8 | 2.52 | 511.1 | +11.3 |
| 15 | 546.7 | 5.72 | 554.9 | +8.1 |
| 16 | 568.5 | 12.72 | 579.0 | +10.5 |
| 17 | 581.0 | 1.20 | 592.7 | +11.7 |
| 18 | 620.6 | 18.42 | 629.6 | +9.0 |
| 19 | 631.1 | 3.18 | 634.9 | +3.8 |
| 20 | 636.0 | 2.52 | 640.6 | +4.6 |
| 21 | 713.1 | 22.64 | 724.6 | +11.5 |
| 22 | 719.7 | 10.07 | 727.5 | +7.8 |
| 23 | 738.0 | 7.31 | 751.5 | +13.4 |
| 24 | 765.5 | 52.29 | 777.5 | +11.9 |
| 25 | 791.8 | 14.98 | 803.1 | +11.3 |
| 26 | 794.6 | 5.75 | 807.9 | +13.3 |
| 27 | 808.8 | 3.73 | 827.2 | +18.3 |
| 28 | 866.7 | 0.07 | 877.8 | +11.1 |
| 29 | 901.8 | 0.16 | 919.3 | +17.4 |
| 30 | 936.4 | 1.95 | 955.6 | +19.2 |
| 31 | 970.6 | 1.24 | 994.3 | +23.7 |
| 32 | 975.4 | 0.04 | 1001.4 | +26.1 |
| 33 | 997.9 | 0.79 | 1024.0 | +26.1 |
| 34 | 1000.3 | 0.17 | 1025.0 | +24.7 |
| 35 | 1017.4 | 0.87 | 1025.2 | +7.9 |
| 36 | 1025.1 | 4.22 | 1035.2 | +10.1 |
| 37 | 1064.3 | 0.45 | 1073.1 | +8.8 |
| 38 | 1075.0 | 3.59 | 1085.6 | +10.6 |
| 39 | 1105.0 | 8.43 | 1115.9 | +10.9 |
| 40 | 1112.2 | 3.12 | 1123.7 | +11.5 |
| 41 | 1128.8 | 0.51 | 1139.3 | +10.5 |
| 42 | 1168.4 | 2.66 | 1178.7 | +10.3 |
| 43 | 1193.6 | 0.04 | 1186.2 | -7.4 |
| 44 | 1197.0 | 0.50 | 1191.0 | -6.0 |
| 45 | 1214.8 | 0.46 | 1214.2 | -0.6 |
| 46 | 1281.7 | 0.07 | 1282.8 | +1.1 |
| 47 | 1303.5 | 2.70 | 1293.9 | -9.6 |
| 48 | 1333.3 | 2.18 | 1308.3 | -25.1 |
| 49 | 1343.4 | 1.38 | 1337.0 | -6.5 |
| 50 | 1365.4 | 0.56 | 1361.0 | -4.4 |
| 51 | 1379.5 | 184.59 | 1405.7 | +26.2 |
| 52 | 1480.0 | 6.65 | 1493.9 | +13.9 |
| 53 | 1495.1 | 11.18 | 1508.7 | +13.7 |
| 54 | 1521.5 | 12.92 | 1536.4 | +14.8 |
| 55 | 1546.3 | 4.27 | 1566.5 | +20.2 |
| 56 | 1619.0 | 0.56 | 1652.5 | +33.5 |
| 57 | 1634.5 | 2.41 | 1662.5 | +28.0 |
| 58 | 1644.9 | 100.98 | 1668.2 | +23.3 |
| 59 | 1655.2 | 5.43 | 1692.7 | +37.5 |
| 60 | 1660.1 | 3.22 | 1699.2 | +39.1 |
| 61 | 1776.4 | 298.38 | 1807.0 | +30.6 |
| 62 | 3182.4 | 3.07 | 3225.6 | +43.1 |
| 63 | 3185.5 | 1.49 | 3228.7 | +43.2 |
| 64 | 3188.9 | 1.55 | 3232.0 | +43.1 |
| 65 | 3197.0 | 23.58 | 3240.4 | +43.4 |
| 66 | 3198.2 | 3.93 | 3241.2 | +43.0 |
| 67 | 3204.3 | 26.85 | 3247.1 | +42.8 |
| 68 | 3208.5 | 25.85 | 3251.2 | +42.7 |
| 69 | 3212.6 | 16.33 | 3255.1 | +42.5 |
| 70 | 3227.8 | 6.35 | 3271.1 | +43.3 |
| 71 | 3585.2 | 34.26 | 3633.8 | +48.6 |
| 72 | 3710.1 | 51.30 | 3759.2 | +49.1 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 11 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 20:17:34 → 2026-09-28 21:43:19, 5144 s, peak 5.7 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