biphenyl+SH C12H10S
B_2a36ca9ac1 · SMILES Sc1ccc(-c2ccccc2)cc1 · InChIKey KRVHFFQFZQSNLB-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 1534 cm⁻¹ (6.5 µm), 69 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 | 60.0 | 0.07 | 72.8 | +12.9 |
| 2 | 70.0 | 0.41 | 96.5 | +26.5 |
| 3 | 100.0 | 6.60 | 113.2 | +13.2 |
| 4 | 103.0 | 14.77 | 188.1 | +85.0 |
| 5 | 179.9 | 0.18 | 222.0 | +42.1 |
| 6 | 253.6 | 1.32 | 261.7 | +8.1 |
| 7 | 263.0 | 0.07 | 269.4 | +6.4 |
| 8 | 329.5 | 0.53 | 340.3 | +10.8 |
| 9 | 408.5 | 1.54 | 417.6 | +9.0 |
| 10 | 414.8 | 0.49 | 427.2 | +12.4 |
| 11 | 421.5 | 0.03 | 434.0 | +12.5 |
| 12 | 475.2 | 7.57 | 481.7 | +6.5 |
| 13 | 508.1 | 8.49 | 518.6 | +10.6 |
| 14 | 556.6 | 2.16 | 568.8 | +12.1 |
| 15 | 632.6 | 0.01 | 636.1 | +3.5 |
| 16 | 653.0 | 0.28 | 657.5 | +4.4 |
| 17 | 669.6 | 0.03 | 676.9 | +7.3 |
| 18 | 714.1 | 19.74 | 725.8 | +11.7 |
| 19 | 726.6 | 4.31 | 747.0 | +20.3 |
| 20 | 775.4 | 47.63 | 785.7 | +10.3 |
| 21 | 776.0 | 9.63 | 792.8 | +16.8 |
| 22 | 834.6 | 14.69 | 856.0 | +21.4 |
| 23 | 843.8 | 9.22 | 865.3 | +21.4 |
| 24 | 860.1 | 0.09 | 879.5 | +19.4 |
| 25 | 927.1 | 2.68 | 950.6 | +23.4 |
| 26 | 940.8 | 8.45 | 969.5 | +28.6 |
| 27 | 957.0 | 0.57 | 985.5 | +28.5 |
| 28 | 966.0 | 0.39 | 995.3 | +29.2 |
| 29 | 969.4 | 0.06 | 1001.9 | +32.5 |
| 30 | 995.0 | 0.09 | 1023.6 | +28.6 |
| 31 | 1016.9 | 1.75 | 1025.0 | +8.1 |
| 32 | 1021.9 | 13.88 | 1030.7 | +8.8 |
| 33 | 1043.1 | 1.36 | 1052.7 | +9.6 |
| 34 | 1070.1 | 3.16 | 1079.4 | +9.3 |
| 35 | 1113.8 | 3.21 | 1121.0 | +7.3 |
| 36 | 1124.9 | 53.62 | 1145.7 | +20.8 |
| 37 | 1153.9 | 4.55 | 1156.1 | +2.2 |
| 38 | 1193.5 | 0.06 | 1185.9 | -7.5 |
| 39 | 1216.5 | 1.92 | 1216.8 | +0.3 |
| 40 | 1229.3 | 3.25 | 1229.6 | +0.3 |
| 41 | 1310.5 | 5.99 | 1276.0 | -34.5 |
| 42 | 1314.9 | 0.01 | 1305.0 | -9.9 |
| 43 | 1338.0 | 0.72 | 1338.1 | +0.0 |
| 44 | 1352.3 | 0.09 | 1347.7 | -4.5 |
| 45 | 1369.9 | 0.25 | 1364.7 | -5.2 |
| 46 | 1448.7 | 8.22 | 1458.9 | +10.2 |
| 47 | 1495.0 | 2.22 | 1507.3 | +12.3 |
| 48 | 1533.9 | 69.36 | 1544.0 | +10.1 |
| 49 | 1556.3 | 5.47 | 1577.6 | +21.2 |
| 50 | 1607.4 | 1.17 | 1640.7 | +33.3 |
| 51 | 1638.3 | 1.68 | 1671.7 | +33.5 |
| 52 | 1657.0 | 28.15 | 1698.0 | +41.0 |
| 53 | 1663.5 | 1.68 | 1704.0 | +40.5 |
| 54 | 2694.4 | 11.92 | 2739.2 | +44.7 |
| 55 | 3179.8 | 8.07 | 3223.2 | +43.4 |
| 56 | 3184.3 | 5.74 | 3228.6 | +44.3 |
| 57 | 3186.1 | 11.24 | 3229.9 | +43.8 |
| 58 | 3188.5 | 8.06 | 3232.3 | +43.8 |
| 59 | 3196.1 | 11.91 | 3240.0 | +43.9 |
| 60 | 3200.7 | 11.76 | 3244.7 | +44.1 |
| 61 | 3204.3 | 37.66 | 3247.9 | +43.6 |
| 62 | 3206.3 | 9.57 | 3249.9 | +43.7 |
| 63 | 3210.8 | 20.20 | 3253.7 | +42.8 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 12 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, 2026-09-29 02:00:51 → 2026-09-29 03:07:17, 3985 s, peak 4.54 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