naphthalene+CN+vinyl C13H9N

B_441dfb7077 · SMILES C=Cc1ccc(C#N)c2ccccc12 · InChIKey HHHVXOGIEGKPQU-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 2339 cm⁻¹ (4.3 µm), 50 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-hel1-14
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	75.3	0.92	91.2	+16.0
2	97.7	1.34	123.9	+26.2
3	123.7	1.01	141.0	+17.3
4	136.9	4.38	156.6	+19.7
5	186.4	0.85	202.0	+15.6
6	220.1	0.59	233.9	+13.8
7	275.9	4.61	288.2	+12.4
8	341.5	1.65	351.0	+9.4
9	395.3	3.08	404.1	+8.8
10	404.4	0.99	417.2	+12.7
11	451.5	1.11	459.6	+8.0
12	477.7	0.93	489.8	+12.1
13	489.3	4.56	498.4	+9.1
14	494.2	0.12	503.4	+9.2
15	562.5	1.92	570.0	+7.4
16	601.8	1.10	611.5	+9.7
17	635.3	0.29	644.9	+9.6
18	650.0	0.20	663.3	+13.3
19	697.5	3.03	705.3	+7.8
20	714.7	8.39	723.6	+8.9
21	723.1	1.12	730.3	+7.1
22	786.1	41.24	799.0	+12.8
23	809.6	2.97	814.3	+4.8
24	810.3	3.05	824.8	+14.5
25	866.9	24.54	888.8	+22.0
26	889.9	1.09	907.7	+17.8
27	948.4	32.01	979.6	+31.1
28	963.3	0.04	992.6	+29.4
29	965.3	1.38	997.5	+32.3
30	1000.0	0.05	1019.5	+19.5
31	1009.6	1.85	1029.0	+19.4
32	1031.5	15.01	1047.7	+16.3
33	1050.5	2.92	1061.1	+10.5
34	1070.0	1.35	1080.5	+10.5
35	1074.2	2.22	1083.5	+9.3
36	1190.2	0.87	1180.5	-9.7
37	1195.2	2.72	1197.6	+2.4
38	1200.8	2.57	1205.0	+4.2
39	1252.8	4.89	1246.4	-6.4
40	1270.2	5.10	1282.3	+12.1
41	1304.7	1.38	1314.7	+10.0
42	1345.1	1.04	1350.1	+5.0
43	1368.5	1.83	1366.4	-2.1
44	1401.8	2.51	1408.0	+6.2
45	1419.8	8.51	1432.4	+12.6
46	1470.3	0.46	1476.3	+6.0
47	1481.6	11.48	1489.2	+7.6
48	1503.4	0.58	1525.6	+22.2
49	1565.7	13.34	1595.2	+29.5
50	1625.7	4.89	1654.3	+28.7
51	1631.6	11.02	1671.3	+39.7
52	1674.7	1.25	1713.7	+39.0
53	1704.6	1.77	1737.8	+33.2
54	2339.2	50.29	2379.7	+40.4
55	3166.1	7.66	3205.0	+38.9
56	3174.3	7.22	3220.4	+46.2
57	3191.4	2.44	3233.9	+42.5
58	3202.9	8.78	3245.6	+42.6
59	3206.7	5.86	3249.4	+42.7
60	3214.3	15.31	3257.2	+42.9
61	3221.5	6.99	3263.8	+42.3
62	3224.4	14.49	3268.2	+43.8
63	3250.9	13.22	3294.8	+43.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 9 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-hel1-14, 2026-09-29 17:11:40 → 2026-09-29 18:16:27, 3886 s, peak 4.84 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