naphthalene+CN+CONH2 C12H8N2O

B_0db0960707 · SMILES N#Cc1ccc2cc(C(N)=O)ccc2c1 · InChIKey YDRBPBAUJPGHHK-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

36 infrared-active bands (500–3500 cm⁻¹); the strongest at 1788 cm⁻¹ (5.6 µm), 285 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 — 2026-09-26, ubuntu-32gb-hel1-21
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	53.7	2.28	66.4	+12.7
2	59.9	7.52	94.0	+34.1
3	114.2	6.28	130.0	+15.9
4	138.3	3.37	156.1	+17.8
5	177.3	2.98	190.4	+13.1
6	190.5	1.76	198.5	+8.0
7	260.7	4.59	279.0	+18.3
8	298.6	0.88	303.6	+5.0
9	352.0	8.14	362.4	+10.4
10	396.0	1.48	408.5	+12.5
11	417.3	153.53	450.0	+32.6
12	448.7	26.66	468.1	+19.4
13	463.1	6.73	472.9	+9.8
14	491.8	6.78	497.1	+5.4
15	504.6	5.18	516.5	+11.8
16	524.9	0.73	529.5	+4.6
17	547.1	29.55	567.3	+20.1
18	576.8	2.76	591.0	+14.2
19	593.4	27.43	609.0	+15.6
20	631.1	19.72	640.4	+9.3
21	668.4	2.04	680.4	+12.1
22	684.6	11.13	692.1	+7.5
23	749.0	7.26	757.4	+8.4
24	763.2	28.64	777.1	+13.9
25	784.9	7.95	797.9	+13.0
26	819.7	1.42	829.0	+9.3
27	836.0	24.39	848.0	+12.1
28	853.6	4.58	865.1	+11.5
29	920.4	0.83	939.0	+18.6
30	926.3	32.64	944.7	+18.5
31	936.0	1.12	946.8	+10.8
32	976.3	0.15	991.7	+15.4
33	983.6	0.37	1003.9	+20.3
34	996.2	0.61	1018.4	+22.2
35	1100.5	7.39	1115.1	+14.6
36	1131.9	6.40	1142.7	+10.8
37	1163.4	8.04	1163.9	+0.4
38	1188.6	1.33	1183.2	-5.5
39	1194.8	1.75	1194.1	-0.8
40	1239.8	21.42	1228.6	-11.2
41	1285.9	1.96	1288.9	+3.0
42	1303.9	5.16	1309.7	+5.8
43	1371.3	92.77	1380.6	+9.4
44	1380.2	185.93	1390.0	+9.8
45	1416.6	13.80	1418.4	+1.8
46	1426.0	17.66	1427.8	+1.7
47	1445.3	2.11	1465.2	+19.9
48	1524.4	7.96	1543.2	+18.8
49	1544.1	0.53	1571.6	+27.5
50	1618.0	2.11	1648.9	+30.9
51	1646.2	162.56	1665.5	+19.3
52	1655.7	4.63	1685.9	+30.2
53	1683.3	0.44	1732.8	+49.4
54	1788.2	284.50	1821.0	+32.7
55	2347.1	40.21	2387.0	+39.9
56	3189.7	2.76	3234.5	+44.8
57	3193.0	18.71	3235.6	+42.6
58	3193.8	0.87	3237.1	+43.3
59	3209.9	2.98	3252.1	+42.3
60	3223.5	5.29	3265.3	+41.8
61	3233.3	2.30	3276.1	+42.7
62	3578.1	44.74	3626.3	+48.1
63	3696.6	28.29	3745.4	+48.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 8 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-hel1-21, 2026-09-26 01:00:14 → 2026-09-26 02:14:05, 4430 s, peak 5.16 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