naphthalene+COOH+CONH2 C12H9NO3

B_49c1164a06 · SMILES NC(=O)c1cccc2ccc(C(=O)O)cc12 · InChIKey RILZIQXUTRGYMJ-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1815 cm⁻¹ (5.5 µm), 371 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	47.6	1.57	81.8	+34.2
2	59.3	4.91	90.5	+31.3
3	79.0	1.27	99.3	+20.4
4	121.0	3.46	131.9	+10.9
5	130.6	1.61	144.9	+14.3
6	196.2	0.34	204.8	+8.6
7	216.8	2.18	227.9	+11.2
8	248.7	2.21	262.9	+14.3
9	317.7	0.51	322.1	+4.4
10	340.5	1.36	348.4	+7.9
11	378.2	3.51	384.8	+6.6
12	395.9	4.10	407.2	+11.3
13	404.5	201.10	433.9	+29.5
14	461.8	9.54	469.1	+7.3
15	495.1	9.46	507.3	+12.2
16	512.4	7.51	521.8	+9.4
17	517.1	10.23	524.1	+6.9
18	572.0	16.04	582.5	+10.5
19	578.7	30.92	598.6	+19.9
20	597.3	22.21	612.0	+14.7
21	613.0	29.63	628.6	+15.6
22	628.5	45.83	646.5	+18.1
23	666.5	43.70	688.3	+21.8
24	712.5	9.76	720.6	+8.1
25	717.8	28.81	727.7	+9.9
26	756.6	7.49	770.7	+14.1
27	769.9	2.52	782.6	+12.8
28	788.3	79.22	804.0	+15.8
29	825.1	1.44	839.4	+14.4
30	864.4	2.76	874.0	+9.6
31	870.5	26.19	884.9	+14.4
32	897.6	0.40	907.4	+9.8
33	942.0	0.45	960.9	+18.9
34	954.9	6.37	969.4	+14.5
35	985.1	1.96	1012.1	+27.0
36	995.4	0.06	1022.6	+27.2
37	1027.0	2.62	1037.7	+10.6
38	1096.9	9.17	1103.6	+6.7
39	1110.3	1.95	1121.7	+11.4
40	1119.0	93.87	1133.4	+14.5
41	1173.5	71.26	1172.8	-0.7
42	1187.8	18.32	1186.6	-1.1
43	1206.8	168.68	1222.8	+16.0
44	1243.8	25.36	1244.3	+0.6
45	1251.9	24.24	1266.2	+14.3
46	1299.2	12.62	1304.8	+5.5
47	1353.1	180.05	1364.6	+11.4
48	1381.2	69.76	1381.6	+0.5
49	1395.2	131.44	1414.7	+19.5
50	1411.4	2.49	1415.9	+4.5
51	1418.8	18.25	1430.5	+11.6
52	1489.1	6.66	1506.7	+17.6
53	1498.8	8.02	1519.2	+20.3
54	1559.1	7.21	1588.7	+29.6
55	1626.3	12.17	1655.0	+28.7
56	1638.9	143.41	1661.5	+22.5
57	1653.4	5.76	1681.2	+27.8
58	1677.0	10.16	1721.8	+44.7
59	1779.5	236.29	1811.9	+32.3
60	1814.9	370.99	1850.6	+35.7
61	3184.5	0.04	3228.3	+43.8
62	3189.4	10.07	3232.3	+42.9
63	3199.6	16.89	3243.2	+43.5
64	3212.9	19.27	3256.2	+43.3
65	3231.3	3.60	3274.0	+42.7
66	3272.1	7.50	3315.8	+43.7
67	3576.5	43.73	3625.0	+48.5
68	3699.8	22.45	3740.4	+40.6
69	3700.5	85.33	3748.6	+48.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 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-hel1-14, 2026-09-29 21:22:26 → 2026-09-29 23:03:11, 6044 s, peak 5.93 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