naphthalene+CHO+CONH2 C12H9NO2

B_0023c9f5eb · SMILES NC(=O)c1cccc2c(C=O)cccc12 · InChIKey JWCZIFGIKTYOOY-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1783 cm⁻¹ (5.6 µm), 256 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)

66 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	52.9	1.62	62.7	+9.8
2	69.0	5.04	97.3	+28.4
3	99.6	7.83	138.3	+38.7
4	142.4	2.36	160.4	+18.0
5	174.0	4.64	183.5	+9.6
6	190.8	2.09	205.0	+14.2
7	237.2	2.23	244.9	+7.8
8	242.5	9.96	251.5	+9.0
9	325.6	2.46	331.9	+6.4
10	360.8	3.10	370.2	+9.4
11	388.2	88.11	399.8	+11.6
12	400.9	120.67	430.8	+29.9
13	444.6	2.55	455.0	+10.5
14	480.3	4.22	490.1	+9.8
15	493.9	6.89	500.3	+6.4
16	522.5	1.71	533.0	+10.5
17	552.9	5.31	559.2	+6.3
18	581.4	20.06	594.8	+13.5
19	587.4	1.78	599.0	+11.6
20	624.5	39.28	636.0	+11.5
21	664.1	15.22	676.5	+12.4
22	748.7	14.09	756.9	+8.2
23	755.9	0.99	768.1	+12.2
24	773.6	19.93	790.1	+16.5
25	802.9	0.03	807.9	+5.0
26	821.3	57.71	834.9	+13.6
27	850.5	4.27	867.1	+16.6
28	857.2	5.29	868.0	+10.8
29	880.8	27.83	893.6	+12.9
30	935.6	1.31	959.0	+23.4
31	966.1	0.83	984.0	+17.9
32	985.1	0.67	1016.3	+31.2
33	1003.1	0.79	1030.6	+27.5
34	1021.6	0.09	1043.2	+21.6
35	1084.5	16.03	1094.3	+9.8
36	1097.9	8.89	1105.5	+7.6
37	1114.8	0.22	1128.2	+13.4
38	1138.2	21.62	1151.9	+13.7
39	1204.6	1.76	1204.0	-0.6
40	1211.0	4.15	1214.8	+3.8
41	1240.5	9.57	1237.1	-3.4
42	1242.8	53.45	1251.2	+8.3
43	1282.6	22.37	1295.0	+12.4
44	1354.2	229.18	1357.4	+3.2
45	1375.0	18.02	1381.5	+6.5
46	1391.9	17.42	1401.0	+9.1
47	1444.7	8.95	1457.1	+12.4
48	1452.8	28.44	1471.3	+18.5
49	1473.2	8.66	1479.9	+6.7
50	1511.1	1.48	1528.8	+17.8
51	1567.0	44.90	1597.8	+30.8
52	1628.2	23.75	1656.8	+28.6
53	1638.7	161.55	1667.2	+28.5
54	1642.3	8.97	1668.3	+26.0
55	1665.3	7.45	1707.5	+42.2
56	1777.4	234.07	1809.3	+31.9
57	1782.9	256.20	1816.1	+33.2
58	2965.9	94.82	3019.3	+53.4
59	3194.7	5.85	3237.8	+43.1
60	3199.8	11.10	3242.1	+42.4
61	3210.8	10.45	3254.6	+43.8
62	3221.3	3.02	3264.7	+43.4
63	3230.4	15.12	3275.2	+44.8
64	3257.7	5.25	3301.9	+44.3
65	3578.7	46.91	3627.1	+48.3
66	3702.2	28.05	3750.9	+48.8

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: 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 05:34:42 → 2026-09-25 06:57:54, 4991 s, peak 5.47 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