naphthalene+CN+vinyl C13H9N

B_562095ebd2 · SMILES C=Cc1cccc2cccc(C#N)c12 · InChIKey PUSJVRJSBQBFBM-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 850 cm⁻¹ (11.8 µm), 34 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-hel1-16
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	48.1	2.07	60.1	+12.0
2	101.6	0.69	122.2	+20.6
3	142.9	0.78	158.5	+15.5
4	174.1	5.94	192.7	+18.6
5	193.4	0.54	206.3	+12.9
6	214.4	0.85	224.6	+10.2
7	290.0	1.24	295.0	+5.0
8	340.2	0.48	346.7	+6.5
9	374.9	3.64	384.4	+9.5
10	401.5	7.23	416.4	+14.9
11	471.3	1.03	478.6	+7.3
12	480.9	0.90	489.0	+8.1
13	493.2	1.94	501.8	+8.6
14	530.0	0.49	538.2	+8.3
15	546.9	1.21	550.7	+3.8
16	577.3	0.50	588.5	+11.2
17	606.9	0.46	620.9	+14.0
18	651.3	0.20	663.8	+12.4
19	671.9	0.81	680.3	+8.4
20	707.5	7.94	716.6	+9.2
21	783.9	6.38	795.1	+11.2
22	790.0	27.28	802.9	+12.9
23	802.1	5.49	808.7	+6.7
24	804.4	1.72	810.4	+6.0
25	849.9	34.17	867.2	+17.3
26	923.5	0.27	948.6	+25.1
27	940.0	0.15	964.3	+24.3
28	945.6	31.48	976.8	+31.2
29	979.4	0.01	999.1	+19.7
30	986.2	0.14	1009.4	+23.3
31	990.2	1.02	1019.4	+29.3
32	1032.8	18.30	1045.0	+12.2
33	1051.3	5.97	1056.0	+4.7
34	1062.9	1.85	1069.1	+6.3
35	1126.8	0.78	1135.4	+8.6
36	1151.1	1.22	1160.3	+9.2
37	1197.3	0.17	1182.1	-15.2
38	1205.0	3.35	1207.7	+2.6
39	1247.7	2.19	1234.6	-13.1
40	1258.3	2.02	1269.2	+10.8
41	1293.3	0.14	1306.8	+13.5
42	1343.1	2.54	1345.2	+2.1
43	1378.9	2.57	1366.1	-12.9
44	1388.0	10.70	1395.5	+7.4
45	1404.6	9.77	1417.0	+12.4
46	1471.8	4.19	1475.9	+4.1
47	1477.0	0.91	1486.9	+9.9
48	1503.5	1.74	1524.2	+20.7
49	1558.8	7.97	1591.0	+32.2
50	1625.4	0.22	1663.1	+37.7
51	1647.2	6.52	1672.9	+25.6
52	1661.7	0.44	1703.2	+41.5
53	1704.8	2.37	1737.2	+32.3
54	2335.2	30.36	2375.4	+40.2
55	3166.1	6.23	3204.5	+38.4
56	3185.9	0.50	3229.7	+43.8
57	3189.8	3.54	3232.5	+42.7
58	3202.2	11.14	3245.6	+43.4
59	3204.3	9.23	3250.2	+45.9
60	3208.4	13.98	3250.6	+42.2
61	3216.1	14.81	3259.2	+43.1
62	3222.3	9.33	3264.4	+42.1
63	3250.5	11.60	3294.1	+43.6

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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, 2026-09-29 17:17:14 → 2026-09-29 18:19:29, 3734 s, peak 4.77 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