naphthalene+CN+CONH2 C12H8N2O

B_0d1c7f83df · SMILES N#Cc1ccc2ccc(C(N)=O)cc2c1 · InChIKey GFYJOQBNQGRRQR-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 1362 cm⁻¹ (7.3 µm), 236 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-hel1-16
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	55.3	4.47	81.7	+26.5
2	85.5	3.24	103.3	+17.8
3	102.1	2.48	113.3	+11.2
4	111.1	2.51	125.4	+14.3
5	182.4	8.71	198.0	+15.6
6	229.5	3.00	244.8	+15.3
7	239.9	2.74	252.1	+12.2
8	315.3	0.47	318.7	+3.4
9	351.1	1.98	361.8	+10.7
10	396.6	3.71	409.0	+12.5
11	402.5	46.43	409.9	+7.4
12	423.4	129.70	445.5	+22.1
13	450.3	21.18	465.6	+15.3
14	493.3	9.64	498.9	+5.6
15	509.9	13.48	520.2	+10.3
16	545.5	23.25	557.2	+11.7
17	558.7	26.05	568.7	+10.1
18	585.3	6.14	597.8	+12.5
19	613.7	26.19	624.5	+10.9
20	646.9	7.05	651.0	+4.0
21	659.6	8.42	670.5	+10.9
22	672.9	13.55	678.9	+6.0
23	740.4	7.66	750.1	+9.7
24	759.5	30.26	772.5	+13.0
25	782.8	2.53	795.3	+12.6
26	790.0	1.48	800.4	+10.4
27	823.5	6.51	835.7	+12.2
28	870.7	36.49	883.4	+12.8
29	909.3	3.20	928.1	+18.8
30	961.0	10.56	971.0	+9.9
31	961.1	7.41	978.8	+17.6
32	970.7	0.06	984.3	+13.5
33	975.8	4.03	996.2	+20.4
34	981.5	0.27	1008.3	+26.8
35	1107.1	7.71	1120.6	+13.5
36	1128.4	1.87	1141.7	+13.3
37	1172.7	2.62	1171.1	-1.7
38	1189.0	2.60	1180.0	-9.0
39	1199.2	6.55	1208.9	+9.7
40	1239.7	3.95	1227.2	-12.5
41	1282.1	19.27	1288.0	+5.9
42	1299.5	8.19	1306.5	+7.0
43	1362.1	235.79	1370.0	+7.9
44	1372.3	52.67	1382.0	+9.8
45	1419.0	15.73	1419.2	+0.2
46	1425.6	5.65	1431.0	+5.4
47	1461.9	28.98	1485.5	+23.6
48	1504.9	1.67	1520.5	+15.7
49	1559.4	1.50	1586.9	+27.5
50	1611.1	4.76	1640.8	+29.7
51	1647.4	163.23	1662.4	+15.0
52	1658.3	25.02	1689.5	+31.2
53	1681.8	20.33	1732.3	+50.5
54	1789.7	235.29	1820.6	+30.8
55	2348.4	39.68	2388.0	+39.6
56	3187.5	2.48	3231.3	+43.8
57	3194.3	7.43	3236.8	+42.6
58	3206.5	18.28	3250.6	+44.1
59	3211.7	1.28	3254.2	+42.4
60	3217.2	0.35	3260.5	+43.3
61	3222.9	6.08	3264.6	+41.7
62	3577.4	46.29	3625.5	+48.1
63	3695.3	29.41	3744.1	+48.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 3 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, 2026-09-26 12:45:06 → 2026-09-26 13:53:39, 4113 s, peak 4.91 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