naphthalene+CN+CHO C12H7NO

B_038a62c6d7 · SMILES N#Cc1cc(C=O)c2ccccc2c1 · InChIKey ZALWKPCVNVOLDI-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1793 cm⁻¹ (5.6 µm), 232 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 — 2026-09-25, ubuntu-32gb-hel1-18
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)

57 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	86.8	1.18	96.0	+9.2
2	93.0	7.66	117.3	+24.3
3	127.4	6.26	146.4	+19.0
4	156.9	2.83	177.6	+20.7
5	220.6	6.43	229.1	+8.4
6	222.2	0.64	242.4	+20.2
7	276.2	6.48	285.4	+9.2
8	366.1	0.08	373.0	+6.9
9	397.0	0.30	404.0	+6.9
10	412.4	3.57	422.9	+10.4
11	427.2	0.57	435.0	+7.8
12	456.8	0.07	472.1	+15.3
13	507.7	1.56	512.6	+4.9
14	526.5	2.73	532.4	+6.0
15	573.2	7.09	586.2	+13.0
16	588.5	3.51	600.7	+12.2
17	633.5	4.64	638.7	+5.2
18	658.2	1.39	670.5	+12.3
19	726.2	27.33	734.1	+7.8
20	760.5	7.28	765.4	+4.9
21	778.7	34.98	786.5	+7.8
22	792.5	5.81	803.5	+11.1
23	890.9	6.47	898.1	+7.2
24	894.0	2.46	903.3	+9.3
25	913.0	17.57	936.1	+23.1
26	938.2	7.93	957.0	+18.8
27	970.5	10.55	981.6	+11.1
28	979.7	3.47	1006.3	+26.5
29	1018.5	0.49	1041.2	+22.7
30	1024.1	0.29	1047.0	+22.9
31	1057.7	1.43	1067.5	+9.8
32	1083.6	45.11	1094.9	+11.3
33	1165.8	9.45	1169.5	+3.7
34	1198.1	10.77	1192.8	-5.4
35	1206.2	2.28	1213.3	+7.1
36	1251.6	15.32	1248.7	-2.9
37	1266.3	36.74	1265.7	-0.6
38	1319.7	6.72	1330.4	+10.8
39	1388.7	8.27	1384.0	-4.7
40	1406.2	14.05	1411.1	+4.9
41	1426.9	0.44	1431.1	+4.2
42	1444.6	6.28	1455.4	+10.8
43	1478.2	2.41	1489.8	+11.6
44	1504.5	6.84	1520.6	+16.1
45	1552.8	45.69	1581.1	+28.4
46	1617.2	17.06	1649.5	+32.3
47	1652.1	0.50	1682.2	+30.1
48	1674.7	11.05	1718.6	+43.9
49	1792.8	231.83	1828.0	+35.2
50	2349.2	37.81	2388.6	+39.4
51	2916.3	122.90	2967.1	+50.8
52	3188.3	0.41	3230.9	+42.6
53	3198.6	12.94	3240.8	+42.3
54	3200.3	1.49	3243.7	+43.3
55	3208.2	3.03	3250.7	+42.5
56	3213.1	22.34	3255.3	+42.2
57	3264.1	6.43	3308.4	+44.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 12:33:46 → 2026-09-25 13:30:09, 3383 s, peak 4.4 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