naphthalene+CN+vinyl C13H9N

B_770485dd23 · SMILES C=Cc1cccc2c(C#N)cccc12 · InChIKey HNPQSTJQSCHOMK-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 815 cm⁻¹ (12.3 µm), 71 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

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

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	61.5	1.24	70.4	+8.8
2	101.3	1.17	121.7	+20.4
3	132.8	4.70	150.9	+18.1
4	155.5	1.81	172.9	+17.3
5	182.6	1.35	196.3	+13.7
6	216.7	0.30	226.6	+9.9
7	262.9	1.17	267.4	+4.4
8	344.6	0.79	349.8	+5.1
9	390.4	2.18	402.4	+12.0
10	398.9	6.67	415.2	+16.3
11	460.5	0.64	466.9	+6.4
12	479.3	0.02	489.0	+9.7
13	497.1	1.89	504.6	+7.5
14	504.1	6.53	509.0	+4.9
15	558.5	0.44	563.6	+5.1
16	594.0	0.21	609.1	+15.1
17	607.7	0.82	617.9	+10.1
18	639.3	3.67	648.7	+9.4
19	673.5	1.97	679.3	+5.8
20	731.1	2.28	740.2	+9.2
21	755.8	0.66	767.0	+11.2
22	801.0	3.00	805.1	+4.1
23	815.3	71.19	827.4	+12.1
24	854.1	1.21	869.6	+15.6
25	867.2	0.21	876.2	+9.0
26	879.3	2.66	890.0	+10.8
27	932.1	2.19	955.0	+22.9
28	934.1	0.01	957.0	+22.8
29	943.9	31.72	972.6	+28.7
30	985.0	1.01	1016.8	+31.8
31	990.6	0.33	1020.3	+29.7
32	1034.2	16.11	1049.1	+14.9
33	1057.7	3.46	1060.6	+2.9
34	1102.3	1.34	1104.6	+2.3
35	1106.0	2.39	1117.3	+11.4
36	1161.8	0.39	1173.4	+11.7
37	1208.5	1.14	1195.7	-12.8
38	1210.7	0.18	1217.0	+6.2
39	1250.4	7.42	1239.3	-11.2
40	1257.3	0.65	1272.4	+15.1
41	1294.8	0.16	1307.8	+13.0
42	1339.0	3.41	1339.2	+0.2
43	1373.4	9.09	1369.5	-3.9
44	1401.0	8.75	1407.7	+6.7
45	1442.7	2.29	1448.5	+5.7
46	1450.9	1.26	1465.1	+14.2
47	1477.5	5.56	1484.2	+6.7
48	1510.6	0.96	1529.1	+18.5
49	1559.3	6.63	1590.5	+31.2
50	1631.8	4.79	1669.9	+38.1
51	1643.5	5.39	1671.7	+28.2
52	1662.6	2.36	1704.5	+41.9
53	1707.7	4.08	1740.2	+32.5
54	2340.5	36.86	2380.0	+39.5
55	3160.9	9.79	3202.1	+41.1
56	3170.3	6.08	3214.3	+43.9
57	3194.1	6.80	3236.8	+42.8
58	3201.4	3.21	3243.8	+42.3
59	3208.7	6.88	3251.8	+43.1
60	3218.3	14.21	3260.8	+42.4
61	3219.2	6.44	3261.9	+42.7
62	3226.8	9.90	3270.2	+43.4
63	3249.4	14.17	3293.3	+43.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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 06:07:12 → 2026-09-30 07:08:26, 3673 s, peak 4.71 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