naphthalene+CN+CONH2 C12H8N2O

B_285537f48b · SMILES N#Cc1cccc2c(C(N)=O)cccc12 · InChIKey GTTXHTUKXLGFFN-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

34 infrared-active bands (500–3500 cm⁻¹); the strongest at 1786 cm⁻¹ (5.6 µm), 291 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-hel1-18
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)

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	58.0	7.31	71.3	+13.3
2	72.7	3.57	99.4	+26.7
3	127.7	4.51	145.9	+18.2
4	145.2	4.86	161.6	+16.4
5	175.2	0.80	190.9	+15.7
6	199.9	0.89	210.2	+10.3
7	224.6	3.46	235.4	+10.8
8	338.2	0.16	343.6	+5.4
9	342.3	8.00	351.5	+9.3
10	388.4	2.62	403.8	+15.3
11	419.0	33.11	432.2	+13.2
12	453.0	39.24	461.5	+8.5
13	470.1	86.85	488.8	+18.8
14	478.9	7.12	492.7	+13.8
15	485.7	14.05	498.2	+12.5
16	558.8	10.87	565.6	+6.8
17	564.6	9.32	572.9	+8.4
18	582.2	38.29	594.4	+12.1
19	595.9	0.69	609.3	+13.5
20	614.0	2.43	626.7	+12.7
21	650.0	12.97	660.9	+10.9
22	691.7	13.00	704.2	+12.4
23	763.2	0.85	772.2	+9.0
24	777.3	20.87	793.0	+15.6
25	802.2	1.80	808.3	+6.1
26	823.2	65.75	836.0	+12.7
27	848.8	1.96	860.0	+11.1
28	855.5	0.28	872.8	+17.4
29	869.9	0.58	879.0	+9.1
30	944.3	0.24	970.2	+25.9
31	953.6	0.60	975.4	+21.8
32	1000.0	1.07	1028.0	+28.1
33	1003.6	0.88	1032.1	+28.5
34	1086.9	4.77	1090.1	+3.2
35	1099.8	3.25	1111.3	+11.5
36	1115.8	4.04	1127.3	+11.5
37	1134.9	1.14	1146.4	+11.6
38	1197.1	1.21	1191.6	-5.5
39	1211.0	0.76	1207.7	-3.3
40	1241.2	0.49	1238.8	-2.4
41	1252.6	14.26	1249.7	-2.9
42	1272.8	10.26	1284.6	+11.8
43	1362.0	177.02	1357.5	-4.5
44	1371.5	5.57	1384.8	+13.3
45	1398.0	16.48	1406.5	+8.5
46	1448.9	1.57	1459.5	+10.6
47	1451.6	4.73	1465.5	+13.9
48	1509.1	4.25	1525.7	+16.7
49	1559.1	19.46	1589.9	+30.7
50	1631.1	2.48	1657.6	+26.4
51	1642.9	102.02	1668.3	+25.4
52	1644.5	36.32	1671.2	+26.6
53	1663.5	4.39	1705.4	+41.9
54	1785.7	291.32	1816.8	+31.1
55	2341.3	31.74	2381.6	+40.4
56	3200.7	4.41	3242.9	+42.2
57	3203.1	6.50	3245.2	+42.1
58	3215.7	5.57	3258.0	+42.3
59	3222.1	3.82	3264.0	+42.0
60	3227.1	3.66	3270.1	+43.0
61	3234.2	4.80	3278.6	+44.4
62	3563.7	38.41	3612.3	+48.7
63	3684.5	29.66	3733.4	+48.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-18, 2026-09-28 23:51:04 → 2026-09-29 00:59:47, 4123 s, peak 5.04 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