biphenyl+CN C13H9N

B_889a6ca5bb · SMILES N#Cc1cccc(-c2ccccc2)c1 · InChIKey SYHJILPZUNKNHQ-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

48 infrared-active bands (500–3500 cm⁻¹); the strongest at 776 cm⁻¹ (12.9 µm), 48 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-hel1-16
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	55.4	0.73	70.5	+15.1
2	86.3	1.26	102.5	+16.2
3	98.6	1.12	115.5	+16.9
4	155.6	2.97	178.1	+22.5
5	169.9	2.79	189.9	+20.0
6	270.9	0.11	283.3	+12.3
7	305.9	0.61	310.5	+4.5
8	364.4	0.40	374.3	+9.9
9	399.5	1.18	417.9	+18.4
10	419.3	0.30	428.8	+9.5
11	461.0	1.51	467.6	+6.5
12	489.9	4.15	499.7	+9.8
13	528.7	1.15	540.2	+11.5
14	579.6	1.54	594.1	+14.5
15	629.8	1.79	635.3	+5.5
16	632.9	6.63	639.4	+6.5
17	641.2	3.28	652.8	+11.5
18	709.3	10.59	723.0	+13.7
19	714.0	19.50	725.2	+11.3
20	721.4	5.12	727.7	+6.3
21	775.5	47.75	791.0	+15.4
22	819.3	14.82	838.8	+19.5
23	860.1	2.60	871.7	+11.6
24	864.4	2.98	875.7	+11.3
25	918.6	6.73	940.5	+21.9
26	933.9	2.32	958.1	+24.2
27	940.0	0.60	966.6	+26.7
28	971.4	0.44	998.8	+27.4
29	990.1	0.27	1021.0	+30.9
30	998.9	0.08	1022.3	+23.4
31	1013.8	0.27	1027.2	+13.4
32	1019.4	0.91	1027.6	+8.2
33	1051.6	1.92	1062.5	+10.8
34	1079.3	1.29	1089.1	+9.8
35	1115.3	3.29	1124.3	+9.0
36	1127.6	2.60	1137.7	+10.1
37	1194.7	0.00	1189.7	-5.0
38	1205.4	2.42	1207.2	+1.8
39	1209.5	0.33	1221.7	+12.2
40	1219.5	0.42	1224.8	+5.3
41	1312.8	4.59	1284.1	-28.7
42	1320.7	1.76	1308.0	-12.7
43	1342.6	0.09	1344.2	+1.6
44	1358.5	1.31	1357.5	-1.0
45	1373.3	0.99	1367.2	-6.1
46	1451.0	7.84	1469.1	+18.1
47	1498.5	5.93	1512.0	+13.5
48	1527.7	20.94	1541.2	+13.5
49	1550.1	2.50	1568.8	+18.7
50	1627.6	7.74	1660.6	+33.0
51	1639.8	4.53	1673.8	+34.1
52	1655.0	8.06	1694.4	+39.5
53	1662.8	3.35	1703.3	+40.5
54	2348.9	31.11	2388.7	+39.8
55	3183.4	4.60	3226.4	+43.0
56	3188.8	0.43	3232.3	+43.5
57	3195.8	13.84	3238.8	+43.0
58	3198.1	6.89	3241.2	+43.1
59	3204.1	25.23	3247.3	+43.2
60	3210.9	12.79	3253.8	+42.9
61	3213.3	18.79	3256.0	+42.7
62	3219.2	2.95	3262.5	+43.2
63	3224.8	6.34	3266.8	+42.0

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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, 2026-09-30 17:57:27 → 2026-09-30 18:55:16, 3469 s, peak 4.5 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