naphthalene+CHO+CONH2 C12H9NO2

B_056fab47cf · SMILES NC(=O)c1c(C=O)ccc2ccccc12 · InChIKey MWOXRRBHKKIILY-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1787 cm⁻¹ (5.6 µm), 379 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-hel1-16
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)

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	56.5	3.44	74.1	+17.6
2	66.3	2.90	90.7	+24.4
3	95.0	1.07	114.1	+19.1
4	155.2	4.06	175.6	+20.4
5	202.1	2.75	211.7	+9.6
6	202.6	4.68	212.9	+10.3
7	265.2	6.42	271.7	+6.6
8	278.9	7.65	287.2	+8.3
9	307.4	3.29	313.2	+5.8
10	366.8	1.17	374.8	+8.1
11	393.3	0.63	400.7	+7.4
12	432.0	2.68	441.2	+9.2
13	467.5	2.93	475.4	+7.9
14	502.5	0.75	514.0	+11.5
15	535.2	4.11	540.6	+5.4
16	548.6	24.16	565.0	+16.3
17	585.2	11.46	595.0	+9.8
18	599.2	12.69	610.3	+11.1
19	637.6	7.78	644.7	+7.1
20	655.8	88.53	671.5	+15.7
21	687.9	179.96	702.7	+14.8
22	699.8	9.50	709.9	+10.1
23	758.5	22.92	767.8	+9.3
24	764.5	10.57	774.0	+9.5
25	780.5	67.17	795.1	+14.6
26	820.9	20.54	838.7	+17.9
27	835.2	64.90	850.6	+15.4
28	858.6	4.92	868.5	+9.9
29	890.0	1.61	907.0	+17.0
30	963.5	5.41	978.0	+14.5
31	967.0	27.09	993.2	+26.2
32	974.8	3.41	1005.4	+30.7
33	1000.0	0.23	1028.0	+28.0
34	1025.3	0.66	1045.0	+19.7
35	1053.8	8.11	1064.8	+11.0
36	1068.3	26.40	1080.2	+11.8
37	1167.5	5.45	1159.1	-8.5
38	1176.5	3.23	1180.1	+3.7
39	1188.6	7.96	1190.6	+2.0
40	1206.5	0.67	1209.7	+3.1
41	1221.5	37.71	1230.4	+8.9
42	1253.6	6.81	1251.5	-2.1
43	1302.2	14.11	1307.4	+5.2
44	1337.7	66.91	1350.9	+13.2
45	1386.5	36.65	1387.9	+1.4
46	1408.6	38.45	1415.2	+6.6
47	1426.3	61.09	1446.0	+19.7
48	1467.3	2.13	1471.3	+4.0
49	1476.5	11.28	1487.4	+10.9
50	1509.6	43.63	1524.4	+14.8
51	1560.9	6.29	1587.1	+26.1
52	1601.2	40.12	1636.9	+35.7
53	1651.1	41.03	1681.7	+30.6
54	1674.6	101.19	1692.3	+17.7
55	1674.9	46.84	1715.8	+40.9
56	1772.8	132.42	1805.0	+32.2
57	1787.1	379.38	1819.5	+32.4
58	2939.1	125.37	2989.8	+50.7
59	3180.8	3.18	3224.7	+43.9
60	3184.1	0.94	3226.9	+42.8
61	3196.4	7.71	3239.1	+42.6
62	3199.5	29.65	3243.3	+43.8
63	3210.4	27.49	3252.5	+42.1
64	3257.9	2.93	3301.4	+43.5
65	3506.6	60.31	3559.6	+53.0
66	3627.7	68.55	3679.2	+51.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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, 2026-09-25 18:17:33 → 2026-09-25 19:33:21, 4547 s, peak 5.43 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