naphthalene+COOH+CONH2 C12H9NO3

B_35aac9ed8f · SMILES NC(=O)c1cc2ccccc2cc1C(=O)O · InChIKey YNCJNHUQIMMWBU-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 1792 cm⁻¹ (5.6 µm), 410 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-hel1-14
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)

69 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	45.8	1.25	76.1	+30.3
2	53.9	0.95	88.9	+35.0
3	71.2	0.58	95.6	+24.5
4	97.0	0.67	111.5	+14.4
5	175.7	4.70	183.8	+8.1
6	232.2	0.06	240.8	+8.6
7	236.2	0.55	248.0	+11.9
8	262.5	5.79	274.4	+11.9
9	309.9	2.86	312.6	+2.7
10	357.1	2.75	362.3	+5.2
11	365.9	6.84	373.0	+7.0
12	393.7	5.01	404.5	+10.8
13	458.2	12.37	471.2	+13.1
14	471.7	24.58	490.1	+18.4
15	492.8	8.07	498.4	+5.6
16	521.3	193.51	543.5	+22.2
17	572.6	12.21	580.9	+8.2
18	580.5	29.36	592.1	+11.6
19	600.1	35.89	608.4	+8.3
20	631.8	76.19	644.5	+12.7
21	642.1	6.38	659.8	+17.6
22	657.7	3.21	678.0	+20.4
23	689.9	38.39	701.6	+11.7
24	710.6	21.18	727.8	+17.2
25	747.1	39.44	759.6	+12.5
26	760.5	10.02	771.0	+10.4
27	778.3	3.54	791.5	+13.2
28	780.5	72.30	796.4	+15.8
29	803.0	9.28	822.9	+19.9
30	829.4	15.72	840.9	+11.5
31	876.4	0.24	890.6	+14.2
32	917.3	1.32	924.1	+6.8
33	930.2	15.35	949.8	+19.6
34	952.9	2.67	971.4	+18.5
35	972.0	11.60	999.2	+27.2
36	999.0	0.13	1026.9	+27.9
37	1035.3	13.54	1050.0	+14.7
38	1049.0	1.88	1057.2	+8.2
39	1143.6	109.93	1157.7	+14.0
40	1164.5	14.44	1169.4	+4.9
41	1171.8	2.64	1176.5	+4.7
42	1191.9	0.42	1180.7	-11.2
43	1214.8	246.06	1228.0	+13.1
44	1252.1	6.64	1252.8	+0.7
45	1277.3	18.54	1286.1	+8.8
46	1314.9	12.22	1319.6	+4.8
47	1345.7	23.26	1358.0	+12.3
48	1383.2	35.11	1378.0	-5.2
49	1390.5	221.17	1408.8	+18.3
50	1401.4	34.93	1421.7	+20.3
51	1429.8	2.35	1434.4	+4.6
52	1484.0	12.97	1500.2	+16.3
53	1503.4	34.08	1523.0	+19.6
54	1543.1	4.09	1570.3	+27.1
55	1617.6	4.74	1648.8	+31.1
56	1639.4	4.22	1668.5	+29.1
57	1656.7	305.93	1673.9	+17.2
58	1681.5	22.16	1728.9	+47.4
59	1770.0	201.33	1797.8	+27.8
60	1792.2	409.97	1825.6	+33.4
61	3184.3	1.59	3227.2	+42.9
62	3190.8	1.10	3233.5	+42.7
63	3201.9	23.32	3244.6	+42.7
64	3212.6	27.49	3255.0	+42.4
65	3224.1	0.99	3268.2	+44.1
66	3226.6	1.71	3271.6	+45.0
67	3505.7	200.05	3558.1	+52.4
68	3670.7	121.69	3719.6	+48.9
69	3687.2	82.01	3727.5	+40.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 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-hel1-14, 2026-09-29 07:04:55 → 2026-09-29 08:43:49, 5933 s, peak 5.91 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