biphenyl+OCH3 C13H12O
B_1f9cad6c8c · SMILES COc1ccc(-c2ccccc2)cc1 · InChIKey RHDYQUZYHZWTCI-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 1297 cm⁻¹ (7.7 µm), 251 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 | 53.8 | 1.36 | 69.7 | +15.9 |
| 2 | 69.6 | 0.09 | 89.4 | +19.8 |
| 3 | 98.8 | 0.50 | 111.7 | +12.8 |
| 4 | 110.8 | 2.19 | 124.9 | +14.2 |
| 5 | 197.5 | 1.59 | 205.5 | +8.0 |
| 6 | 234.9 | 1.06 | 238.4 | +3.5 |
| 7 | 259.1 | 0.55 | 262.5 | +3.3 |
| 8 | 284.5 | 0.94 | 289.0 | +4.5 |
| 9 | 340.7 | 1.41 | 349.8 | +9.1 |
| 10 | 418.1 | 0.58 | 427.9 | +9.8 |
| 11 | 421.7 | 0.45 | 430.1 | +8.4 |
| 12 | 429.5 | 0.26 | 442.6 | +13.1 |
| 13 | 481.1 | 0.63 | 487.0 | +5.9 |
| 14 | 521.5 | 6.58 | 530.5 | +9.0 |
| 15 | 564.7 | 2.70 | 575.2 | +10.5 |
| 16 | 581.5 | 23.28 | 587.3 | +5.7 |
| 17 | 633.0 | 0.11 | 636.6 | +3.5 |
| 18 | 654.3 | 1.27 | 658.5 | +4.2 |
| 19 | 714.3 | 20.15 | 723.8 | +9.5 |
| 20 | 717.9 | 0.96 | 724.4 | +6.5 |
| 21 | 729.5 | 5.48 | 748.4 | +18.8 |
| 22 | 778.5 | 44.03 | 794.8 | +16.3 |
| 23 | 824.8 | 5.92 | 834.2 | +9.5 |
| 24 | 826.9 | 6.21 | 849.5 | +22.6 |
| 25 | 851.1 | 35.34 | 870.8 | +19.8 |
| 26 | 860.0 | 0.02 | 875.2 | +15.3 |
| 27 | 925.0 | 1.16 | 946.2 | +21.3 |
| 28 | 948.6 | 0.52 | 975.8 | +27.2 |
| 29 | 964.5 | 0.41 | 995.0 | +30.5 |
| 30 | 968.3 | 0.09 | 998.0 | +29.8 |
| 31 | 993.1 | 0.14 | 1020.4 | +27.2 |
| 32 | 1016.7 | 0.29 | 1023.3 | +6.6 |
| 33 | 1020.7 | 3.65 | 1028.6 | +7.9 |
| 34 | 1042.6 | 4.79 | 1052.3 | +9.7 |
| 35 | 1069.0 | 4.52 | 1078.7 | +9.7 |
| 36 | 1083.6 | 52.71 | 1103.0 | +19.5 |
| 37 | 1113.1 | 3.40 | 1120.6 | +7.6 |
| 38 | 1146.3 | 7.13 | 1149.3 | +3.0 |
| 39 | 1185.2 | 0.75 | 1185.7 | +0.5 |
| 40 | 1192.8 | 0.08 | 1187.2 | -5.5 |
| 41 | 1211.3 | 31.98 | 1211.5 | +0.2 |
| 42 | 1218.6 | 10.49 | 1218.6 | +0.0 |
| 43 | 1219.5 | 14.45 | 1221.0 | +1.5 |
| 44 | 1297.4 | 250.95 | 1281.4 | -16.0 |
| 45 | 1312.6 | 9.27 | 1304.2 | -8.4 |
| 46 | 1319.7 | 57.85 | 1330.1 | +10.4 |
| 47 | 1348.4 | 23.38 | 1344.5 | -4.0 |
| 48 | 1354.2 | 28.56 | 1349.0 | -5.3 |
| 49 | 1371.6 | 6.82 | 1365.3 | -6.3 |
| 50 | 1458.3 | 1.88 | 1469.0 | +10.7 |
| 51 | 1496.8 | 5.12 | 1502.5 | +5.7 |
| 52 | 1500.1 | 24.86 | 1510.1 | +10.0 |
| 53 | 1520.9 | 5.51 | 1528.9 | +8.0 |
| 54 | 1534.5 | 78.40 | 1538.6 | +4.1 |
| 55 | 1541.6 | 40.96 | 1551.8 | +10.2 |
| 56 | 1570.6 | 69.71 | 1592.3 | +21.6 |
| 57 | 1620.4 | 8.31 | 1652.7 | +32.3 |
| 58 | 1639.3 | 5.98 | 1672.9 | +33.7 |
| 59 | 1661.7 | 33.34 | 1701.3 | +39.6 |
| 60 | 1673.3 | 62.80 | 1711.2 | +37.9 |
| 61 | 3024.7 | 64.15 | 3060.6 | +35.9 |
| 62 | 3083.1 | 44.34 | 3131.3 | +48.2 |
| 63 | 3156.7 | 30.18 | 3199.8 | +43.1 |
| 64 | 3178.1 | 6.50 | 3221.5 | +43.4 |
| 65 | 3184.0 | 3.32 | 3227.9 | +43.9 |
| 66 | 3191.7 | 26.75 | 3236.4 | +44.7 |
| 67 | 3193.6 | 4.50 | 3237.8 | +44.2 |
| 68 | 3196.6 | 2.45 | 3240.0 | +43.5 |
| 69 | 3201.2 | 39.19 | 3244.7 | +43.5 |
| 70 | 3209.2 | 24.70 | 3252.4 | +43.2 |
| 71 | 3215.5 | 9.80 | 3258.8 | +43.3 |
| 72 | 3224.5 | 13.58 | 3269.4 | +45.0 |
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-hel1-18, 2026-09-28 18:07:21 → 2026-09-28 19:20:55, 4413 s, peak 5.0 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