biphenyl+OH C12H10O
B_2c692b5995 · SMILES Oc1ccccc1-c1ccccc1 · InChIKey LLEMOWNGBBNAJR-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1222 cm⁻¹ (8.2 µm), 86 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)
63 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 | 63.8 | 0.54 | 83.9 | +20.1 |
| 2 | 88.2 | 0.13 | 108.1 | +20.0 |
| 3 | 113.9 | 0.05 | 128.7 | +14.8 |
| 4 | 214.8 | 0.06 | 226.5 | +11.7 |
| 5 | 275.2 | 1.70 | 281.4 | +6.3 |
| 6 | 297.9 | 0.41 | 303.7 | +5.8 |
| 7 | 344.6 | 0.24 | 353.6 | +9.0 |
| 8 | 412.2 | 9.22 | 425.9 | +13.7 |
| 9 | 450.0 | 4.49 | 463.7 | +13.7 |
| 10 | 481.6 | 94.92 | 514.6 | +33.0 |
| 11 | 503.1 | 4.03 | 531.8 | +28.6 |
| 12 | 528.8 | 1.05 | 538.5 | +9.7 |
| 13 | 565.3 | 1.56 | 574.6 | +9.4 |
| 14 | 575.1 | 2.29 | 585.5 | +10.3 |
| 15 | 628.1 | 5.63 | 632.5 | +4.4 |
| 16 | 636.0 | 2.57 | 640.5 | +4.5 |
| 17 | 720.1 | 13.18 | 731.7 | +11.6 |
| 18 | 733.4 | 10.01 | 742.7 | +9.3 |
| 19 | 738.3 | 0.70 | 758.1 | +19.9 |
| 20 | 767.7 | 60.26 | 782.1 | +14.5 |
| 21 | 784.9 | 12.34 | 803.5 | +18.6 |
| 22 | 847.5 | 10.66 | 854.5 | +6.9 |
| 23 | 867.0 | 0.33 | 884.3 | +17.3 |
| 24 | 872.4 | 1.40 | 897.5 | +25.1 |
| 25 | 932.5 | 1.72 | 953.9 | +21.4 |
| 26 | 945.6 | 1.57 | 978.9 | +33.3 |
| 27 | 972.6 | 0.52 | 1003.5 | +30.8 |
| 28 | 973.6 | 0.08 | 1004.6 | +31.0 |
| 29 | 998.0 | 0.09 | 1023.8 | +25.8 |
| 30 | 1016.4 | 0.45 | 1026.8 | +10.3 |
| 31 | 1024.7 | 5.74 | 1034.3 | +9.6 |
| 32 | 1062.3 | 2.48 | 1074.1 | +11.8 |
| 33 | 1073.8 | 4.23 | 1085.3 | +11.5 |
| 34 | 1109.2 | 2.86 | 1119.1 | +10.0 |
| 35 | 1134.7 | 0.60 | 1143.7 | +9.0 |
| 36 | 1189.1 | 6.58 | 1183.1 | -6.0 |
| 37 | 1194.1 | 0.22 | 1189.2 | -4.9 |
| 38 | 1215.7 | 7.06 | 1221.1 | +5.4 |
| 39 | 1222.3 | 85.76 | 1235.0 | +12.7 |
| 40 | 1275.3 | 59.12 | 1276.2 | +1.0 |
| 41 | 1315.5 | 16.94 | 1306.5 | -8.9 |
| 42 | 1324.8 | 17.32 | 1324.5 | -0.4 |
| 43 | 1342.7 | 9.21 | 1341.2 | -1.5 |
| 44 | 1368.9 | 1.40 | 1365.8 | -3.1 |
| 45 | 1388.1 | 36.13 | 1393.9 | +5.8 |
| 46 | 1482.5 | 17.81 | 1495.0 | +12.6 |
| 47 | 1515.0 | 5.15 | 1529.5 | +14.5 |
| 48 | 1530.5 | 68.33 | 1544.4 | +13.8 |
| 49 | 1549.4 | 14.62 | 1571.0 | +21.5 |
| 50 | 1628.0 | 5.22 | 1660.4 | +32.4 |
| 51 | 1639.7 | 26.95 | 1674.3 | +34.6 |
| 52 | 1660.2 | 10.20 | 1697.7 | +37.5 |
| 53 | 1673.1 | 16.46 | 1712.8 | +39.7 |
| 54 | 3181.1 | 3.98 | 3224.4 | +43.3 |
| 55 | 3184.2 | 0.69 | 3227.8 | +43.7 |
| 56 | 3186.7 | 0.78 | 3230.1 | +43.3 |
| 57 | 3192.3 | 16.89 | 3235.9 | +43.6 |
| 58 | 3196.2 | 8.51 | 3239.4 | +43.2 |
| 59 | 3202.9 | 25.46 | 3246.0 | +43.1 |
| 60 | 3208.1 | 26.84 | 3251.2 | +43.1 |
| 61 | 3211.8 | 21.75 | 3254.6 | +42.8 |
| 62 | 3216.8 | 13.40 | 3259.8 | +43.1 |
| 63 | 3699.3 | 99.53 | 3743.7 | +44.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-29 01:17:49 → 2026-09-29 02:10:33, 3164 s, peak 4.39 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