biphenyl+SH C12H10S

B_54841c6688 · SMILES Sc1ccccc1-c1ccccc1 · InChIKey UECUPGFJVNJNQA-UHFFFAOYSA-N

Cheap level done analytic check agrees

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 765 cm⁻¹ (13.1 µm), 54 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 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-30, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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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	43.0	0.42	59.6	+16.6
2	84.5	0.25	97.2	+12.7
3	95.9	0.46	108.0	+12.1
4	149.6	7.51	180.6	+31.0
5	187.3	9.04	226.3	+39.0
6	236.8	5.51	282.1	+45.3
7	286.5	0.31	294.1	+7.6
8	319.8	1.64	331.6	+11.8
9	375.2	1.60	384.7	+9.5
10	417.7	0.32	426.7	+9.0
11	429.1	0.93	435.8	+6.7
12	470.4	3.12	481.6	+11.3
13	545.0	1.96	555.3	+10.4
14	565.1	3.41	576.1	+11.1
15	629.1	5.26	633.6	+4.4
16	634.1	0.63	638.0	+3.9
17	688.9	8.18	697.3	+8.3
18	716.9	24.28	725.8	+8.9
19	740.1	1.54	761.0	+20.9
20	764.8	53.61	777.2	+12.4
21	770.4	3.51	779.3	+8.9
22	786.0	11.55	803.1	+17.2
23	865.1	0.12	878.1	+13.0
24	878.0	0.12	898.9	+20.9
25	925.9	1.63	954.0	+28.1
26	934.3	0.96	962.2	+27.9
27	950.6	0.81	978.3	+27.7
28	972.5	0.27	1000.4	+27.9
29	983.1	0.03	1014.7	+31.6
30	998.0	0.15	1023.6	+25.7
31	1017.3	0.96	1024.4	+7.2
32	1024.7	5.63	1035.1	+10.4
33	1063.5	10.01	1074.1	+10.7
34	1066.6	8.88	1079.4	+12.8
35	1108.5	9.50	1117.3	+8.8
36	1109.4	2.72	1122.5	+13.1
37	1160.7	2.88	1170.6	+9.9
38	1193.4	0.04	1186.5	-6.9
39	1198.3	0.56	1192.0	-6.3
40	1214.4	0.58	1216.5	+2.1
41	1286.5	5.31	1280.3	-6.2
42	1303.6	4.17	1292.0	-11.6
43	1331.7	0.81	1309.4	-22.3
44	1337.2	1.03	1336.8	-0.4
45	1365.2	0.47	1362.2	-3.0
46	1472.6	18.80	1485.2	+12.6
47	1493.0	4.09	1505.8	+12.8
48	1517.9	30.94	1531.0	+13.1
49	1547.5	3.34	1567.0	+19.6
50	1618.2	2.13	1652.3	+34.2
51	1634.9	2.19	1668.4	+33.5
52	1650.2	9.44	1687.3	+37.1
53	1660.8	3.66	1701.1	+40.3
54	2698.1	4.29	2747.1	+49.0
55	3181.6	1.96	3224.7	+43.1
56	3183.9	1.08	3227.3	+43.4
57	3188.6	2.63	3231.8	+43.2
58	3191.1	4.82	3234.8	+43.8
59	3198.0	20.74	3241.1	+43.1
60	3200.4	16.93	3243.8	+43.4
61	3204.4	27.94	3247.3	+43.0
62	3211.6	30.36	3254.2	+42.6
63	3212.5	12.02	3255.0	+42.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 7 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, 2026-09-30 05:42:09 → 2026-09-30 06:44:46, 3756 s, peak 4.72 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