biphenyl+OH C12H10O

B_0fc35c458d · SMILES Oc1ccc(-c2ccccc2)cc1 · InChIKey YXVFYQXJAXKLAK-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1207 cm⁻¹ (8.3 µm), 109 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 — 2026-09-26, ubuntu-32gb-hel1-16
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	70.4	0.54	87.8	+17.3
2	73.9	0.36	97.3	+23.3
3	112.4	0.29	125.1	+12.7
4	206.3	0.09	216.4	+10.1
5	290.7	0.21	293.4	+2.6
6	313.9	1.32	324.0	+10.0
7	362.3	120.56	401.1	+38.9
8	390.5	5.71	428.9	+38.4
9	418.4	0.36	431.0	+12.6
10	426.7	0.68	440.6	+14.0
11	443.3	4.70	453.7	+10.4
12	519.6	7.90	530.0	+10.5
13	561.7	2.89	573.2	+11.5
14	573.2	15.93	577.6	+4.4
15	633.3	0.05	636.8	+3.5
16	657.6	0.81	661.5	+3.9
17	714.4	19.71	726.2	+11.8
18	725.1	0.53	731.5	+6.4
19	725.8	5.76	745.6	+19.8
20	777.4	46.57	795.6	+18.2
21	816.6	8.68	841.4	+24.8
22	846.5	11.99	855.5	+9.0
23	848.8	26.27	869.4	+20.6
24	860.4	0.33	879.7	+19.3
25	924.1	1.58	947.6	+23.5
26	942.7	0.59	971.4	+28.7
27	962.8	0.57	991.9	+29.1
28	968.2	0.06	1000.9	+32.7
29	993.4	0.16	1023.4	+30.0
30	1016.9	0.26	1023.9	+7.0
31	1021.6	1.63	1029.6	+8.0
32	1043.2	0.25	1052.6	+9.4
33	1070.6	2.33	1079.4	+8.8
34	1113.2	3.67	1120.6	+7.4
35	1137.7	13.57	1142.7	+5.0
36	1192.9	0.08	1185.3	-7.6
37	1207.4	109.02	1208.3	+0.9
38	1210.6	105.15	1220.0	+9.4
39	1218.8	1.52	1221.3	+2.4
40	1309.4	75.08	1291.6	-17.7
41	1313.5	10.83	1319.5	+5.9
42	1316.0	48.46	1322.5	+6.5
43	1349.7	1.33	1340.1	-9.6
44	1365.8	6.93	1364.0	-1.9
45	1385.6	36.67	1377.8	-7.8
46	1468.6	16.88	1482.1	+13.6
47	1502.2	12.95	1515.9	+13.6
48	1540.7	68.47	1551.5	+10.8
49	1570.2	57.71	1593.0	+22.8
50	1631.0	4.98	1663.0	+32.0
51	1646.3	17.06	1680.5	+34.2
52	1661.9	25.54	1701.4	+39.5
53	1675.5	54.05	1713.7	+38.2
54	3165.4	28.42	3209.7	+44.3
55	3178.4	4.94	3221.8	+43.4
56	3184.3	3.30	3228.2	+43.9
57	3193.5	21.19	3237.9	+44.3
58	3196.2	4.39	3240.0	+43.8
59	3200.1	9.06	3244.0	+44.0
60	3202.5	36.97	3246.2	+43.7
61	3209.7	22.85	3252.8	+43.1
62	3217.2	7.91	3260.2	+43.0
63	3749.5	53.53	3789.0	+39.5

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-hel1-16, 2026-09-26 20:15:56 → 2026-09-26 21:06:38, 3042 s, peak 4.21 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