biphenyl+CHO C13H10O

B_2b5b5007ee · SMILES O=Cc1cccc(-c2ccccc2)c1 · InChIKey KFKSIUOALVIACE-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 1800 cm⁻¹ (5.6 µm), 222 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 — 2026-09-29, ubuntu-32gb-hel1-18
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)

66 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	53.2	0.56	67.4	+14.2
2	86.6	1.69	101.2	+14.6
3	101.0	2.06	117.4	+16.4
4	130.7	3.37	157.9	+27.2
5	195.8	3.91	205.2	+9.4
6	237.8	3.77	249.5	+11.7
7	283.6	1.51	294.5	+10.9
8	313.3	1.34	317.2	+3.9
9	383.8	1.83	392.4	+8.6
10	418.8	0.32	427.0	+8.2
11	448.6	0.99	453.7	+5.1
12	455.9	2.47	464.6	+8.7
13	511.5	4.70	520.4	+8.8
14	588.9	1.80	599.0	+10.1
15	628.2	10.42	632.5	+4.3
16	635.3	2.77	639.3	+4.0
17	663.5	27.18	669.1	+5.7
18	709.2	9.12	723.5	+14.3
19	714.3	22.04	725.9	+11.6
20	738.2	9.91	745.4	+7.2
21	773.6	52.48	787.5	+13.9
22	815.2	13.02	832.0	+16.8
23	860.8	0.40	872.6	+11.8
24	911.3	14.30	922.6	+11.3
25	925.9	3.78	946.6	+20.8
26	934.4	3.16	956.5	+22.1
27	949.6	3.77	970.2	+20.6
28	970.7	0.63	997.0	+26.3
29	988.1	0.16	1018.4	+30.3
30	997.5	0.15	1021.9	+24.4
31	1014.0	0.23	1024.8	+10.8
32	1019.4	0.63	1027.2	+7.8
33	1033.8	0.27	1052.4	+18.7
34	1052.8	5.13	1063.2	+10.5
35	1077.9	0.45	1086.3	+8.5
36	1114.7	3.16	1123.3	+8.6
37	1126.3	3.81	1137.4	+11.1
38	1194.1	1.47	1188.9	-5.2
39	1195.7	59.39	1201.4	+5.6
40	1211.5	29.68	1220.8	+9.4
41	1219.3	0.41	1224.3	+5.1
42	1308.3	1.56	1287.8	-20.5
43	1316.8	15.80	1312.2	-4.6
44	1344.4	9.77	1334.3	-10.1
45	1360.0	4.15	1355.5	-4.5
46	1376.6	1.37	1367.3	-9.3
47	1434.1	26.98	1442.1	+8.0
48	1472.2	5.24	1484.8	+12.6
49	1501.7	18.48	1516.1	+14.4
50	1526.2	15.40	1539.2	+13.1
51	1551.0	1.46	1569.6	+18.6
52	1632.3	3.29	1664.4	+32.1
53	1643.7	4.11	1677.6	+33.9
54	1654.6	26.91	1695.1	+40.5
55	1663.2	2.93	1703.3	+40.1
56	1800.3	221.73	1834.2	+33.8
57	2907.8	164.34	2958.2	+50.5
58	3181.1	1.40	3224.3	+43.2
59	3182.0	6.34	3225.0	+43.0
60	3188.0	1.80	3231.5	+43.5
61	3194.6	23.67	3238.2	+43.6
62	3198.1	4.43	3241.4	+43.3
63	3203.6	28.65	3246.9	+43.3
64	3210.2	27.13	3253.1	+42.9
65	3212.2	13.80	3255.0	+42.8
66	3217.1	2.74	3260.8	+43.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 11 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, 2026-09-29 00:59:47 → 2026-09-29 01:59:18, 3570 s, peak 4.69 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