naphthalene+vinyl+CONH2 C13H11NO

B_48f50d9800 · SMILES C=Cc1cc2ccccc2cc1C(N)=O · InChIKey TVENZXNJKHWDOK-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

47 infrared-active bands (500–3500 cm⁻¹); the strongest at 1780 cm⁻¹ (5.6 µm), 302 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)

72 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	58.4	4.96	88.3	+29.9
2	78.3	1.04	95.9	+17.6
3	86.8	2.12	103.0	+16.2
4	122.9	1.23	131.9	+9.0
5	175.3	1.31	184.2	+8.8
6	210.1	1.99	221.9	+11.8
7	228.9	2.34	238.9	+10.0
8	283.0	5.90	287.8	+4.7
9	324.1	0.56	327.9	+3.7
10	359.1	2.89	366.4	+7.3
11	387.9	5.68	396.2	+8.3
12	402.6	120.99	420.3	+17.7
13	422.7	59.02	438.8	+16.0
14	467.7	6.91	473.3	+5.6
15	493.9	5.96	501.6	+7.7
16	522.4	5.10	533.1	+10.7
17	549.0	5.55	556.8	+7.8
18	572.6	24.34	585.4	+12.8
19	606.3	8.09	612.5	+6.2
20	630.0	14.24	638.9	+8.9
21	641.7	2.62	646.4	+4.7
22	675.0	21.13	683.6	+8.6
23	737.2	4.69	747.2	+10.0
24	749.7	1.97	758.4	+8.7
25	768.5	23.67	776.6	+8.1
26	777.7	12.81	792.4	+14.7
27	802.0	10.88	818.3	+16.3
28	827.5	5.52	838.6	+11.2
29	870.9	0.58	886.9	+16.0
30	912.5	10.52	922.4	+9.9
31	921.4	22.71	937.3	+15.9
32	931.9	23.86	954.8	+22.9
33	935.3	3.54	963.0	+27.7
34	961.1	6.42	992.3	+31.2
35	991.8	0.00	1018.9	+27.1
36	1018.8	13.47	1032.3	+13.5
37	1043.1	12.34	1051.7	+8.6
38	1049.7	2.14	1060.1	+10.4
39	1095.4	6.31	1104.5	+9.1
40	1111.7	2.65	1125.3	+13.6
41	1169.9	8.64	1167.4	-2.5
42	1187.0	0.69	1177.3	-9.8
43	1201.4	2.61	1212.2	+10.8
44	1248.0	11.51	1237.6	-10.5
45	1267.0	5.83	1273.3	+6.3
46	1309.4	2.46	1315.8	+6.4
47	1348.7	40.76	1355.4	+6.7
48	1365.6	167.53	1379.4	+13.8
49	1371.4	34.13	1388.1	+16.8
50	1404.0	2.60	1398.9	-5.1
51	1424.6	0.92	1429.0	+4.4
52	1468.2	0.41	1472.8	+4.5
53	1489.4	8.37	1508.4	+19.0
54	1506.6	15.92	1526.8	+20.1
55	1545.0	5.47	1571.3	+26.3
56	1619.0	0.76	1650.2	+31.3
57	1639.0	146.83	1655.6	+16.6
58	1647.4	3.13	1678.0	+30.6
59	1679.6	5.75	1728.6	+49.0
60	1708.1	2.06	1740.4	+32.3
61	1780.2	301.64	1813.4	+33.2
62	3166.8	6.47	3205.8	+39.0
63	3178.9	3.87	3222.3	+43.4
64	3183.4	0.10	3227.1	+43.7
65	3191.2	7.94	3236.6	+45.3
66	3195.0	0.76	3239.4	+44.4
67	3197.4	36.53	3240.6	+43.1
68	3209.9	33.19	3252.5	+42.6
69	3213.8	2.00	3260.2	+46.4
70	3248.3	18.53	3292.2	+43.9
71	3576.4	40.04	3625.3	+48.9
72	3698.8	24.58	3747.8	+48.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-29 16:36:50 → 2026-09-29 18:02:22, 5131 s, peak 5.62 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