biphenyl+vinyl C14H12

B_26f4a2441f · SMILES C=Cc1ccccc1-c1ccccc1 · InChIKey XIRPMPKSZHNMST-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

54 infrared-active bands (500–3500 cm⁻¹); the strongest at 3209 cm⁻¹ (3.1 µm), 38 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 — 2026-09-28, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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)

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	50.5	0.12	83.9	+33.4
2	79.3	0.14	100.3	+21.1
3	85.7	0.48	110.0	+24.3
4	115.5	0.30	136.8	+21.4
5	185.3	1.09	197.3	+12.0
6	221.1	0.10	227.7	+6.6
7	286.1	0.08	290.3	+4.2
8	301.2	1.12	309.0	+7.8
9	344.8	0.20	351.8	+7.0
10	417.4	0.14	431.8	+14.4
11	430.2	1.54	439.6	+9.4
12	489.3	2.51	496.6	+7.3
13	522.2	4.56	531.0	+8.8
14	560.3	1.85	571.1	+10.9
15	598.1	0.50	605.3	+7.2
16	631.6	2.87	635.9	+4.2
17	635.4	1.41	639.5	+4.0
18	663.9	0.47	673.5	+9.6
19	715.8	20.35	728.6	+12.8
20	724.0	6.91	732.7	+8.7
21	763.3	32.88	780.6	+17.3
22	788.5	13.94	804.9	+16.4
23	793.9	24.13	813.3	+19.4
24	816.6	0.38	824.9	+8.3
25	861.2	0.08	886.3	+25.1
26	893.4	0.69	918.0	+24.6
27	929.4	1.63	955.1	+25.7
28	942.0	29.96	974.0	+32.0
29	953.9	0.99	986.4	+32.5
30	968.1	0.07	1005.4	+37.3
31	985.1	0.19	1016.8	+31.7
32	994.1	0.16	1024.6	+30.5
33	1017.6	0.73	1026.8	+9.1
34	1024.8	4.48	1035.0	+10.3
35	1036.1	17.20	1054.4	+18.3
36	1056.6	3.79	1061.6	+5.0
37	1065.5	0.99	1077.3	+11.8
38	1085.7	0.68	1097.8	+12.1
39	1109.2	3.32	1119.7	+10.4
40	1155.2	0.62	1164.2	+9.0
41	1192.3	0.03	1187.7	-4.6
42	1197.3	0.08	1194.8	-2.5
43	1213.7	0.31	1219.6	+5.9
44	1222.9	2.36	1232.6	+9.7
45	1285.4	1.60	1292.9	+7.6
46	1308.4	0.88	1296.3	-12.2
47	1330.4	0.74	1313.3	-17.1
48	1339.0	0.75	1337.4	-1.6
49	1364.3	0.29	1364.4	+0.1
50	1370.9	0.48	1374.0	+3.1
51	1464.8	2.79	1470.6	+5.9
52	1485.6	4.30	1497.3	+11.7
53	1497.5	3.98	1509.7	+12.2
54	1529.5	21.51	1545.6	+16.1
55	1549.1	1.69	1572.6	+23.5
56	1618.9	0.86	1653.7	+34.8
57	1635.4	1.14	1669.3	+33.9
58	1654.0	0.55	1690.6	+36.7
59	1661.5	4.44	1701.2	+39.8
60	1711.7	5.50	1745.4	+33.7
61	3139.8	17.47	3185.3	+45.5
62	3176.5	7.07	3217.6	+41.1
63	3178.4	11.21	3220.3	+41.9
64	3178.9	3.12	3222.2	+43.3
65	3185.7	1.89	3229.4	+43.7
66	3186.7	6.44	3230.2	+43.4
67	3195.6	32.11	3239.1	+43.5
68	3197.1	17.97	3240.5	+43.3
69	3203.9	35.42	3247.2	+43.3
70	3209.4	37.88	3252.4	+42.9
71	3211.5	4.96	3254.1	+42.6
72	3264.2	11.23	3307.8	+43.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-28 21:45:18 → 2026-09-28 22:58:14, 4375 s, peak 5.35 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