naphthalene+OH+COOH C11H8O3

B_11d6c21f79 · SMILES O=C(O)c1cc(O)cc2ccccc12 · InChIKey OCISOSJGBCQHHN-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1806 cm⁻¹ (5.5 µm), 301 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 — 2026-09-27, 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)

60 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	21.4	1.61	76.8	+55.5
2	87.9	0.08	101.4	+13.5
3	139.8	1.43	153.4	+13.6
4	199.6	1.34	211.9	+12.3
5	211.6	0.41	222.0	+10.4
6	281.4	3.62	288.9	+7.4
7	307.6	0.04	320.1	+12.4
8	353.1	2.21	358.2	+5.1
9	379.7	116.05	402.3	+22.6
10	393.9	4.63	439.6	+45.7
11	429.1	5.21	448.2	+19.1
12	460.9	4.32	464.7	+3.8
13	487.3	8.04	493.1	+5.8
14	506.7	1.27	517.8	+11.1
15	544.8	5.79	560.4	+15.6
16	611.0	14.50	617.2	+6.2
17	631.3	34.06	647.4	+16.1
18	642.0	28.83	651.4	+9.5
19	654.5	61.04	685.4	+30.9
20	682.6	60.93	693.6	+11.0
21	758.7	8.18	770.7	+12.0
22	764.7	22.65	774.4	+9.7
23	773.8	4.43	786.0	+12.2
24	799.9	37.50	816.2	+16.3
25	850.7	33.36	871.8	+21.1
26	880.0	1.36	888.9	+8.9
27	884.7	7.19	903.0	+18.3
28	936.6	6.15	953.9	+17.3
29	959.6	2.14	988.1	+28.5
30	979.2	25.81	989.9	+10.7
31	992.5	0.17	1021.1	+28.5
32	1028.6	7.06	1035.1	+6.5
33	1070.4	6.09	1079.2	+8.8
34	1162.0	58.78	1166.5	+4.5
35	1182.0	88.00	1174.1	-8.0
36	1198.7	65.29	1211.4	+12.8
37	1213.1	31.02	1218.0	+4.9
38	1217.0	144.28	1229.5	+12.5
39	1246.5	233.20	1265.3	+18.9
40	1287.8	0.74	1290.8	+2.9
41	1321.0	16.12	1322.6	+1.6
42	1384.7	39.22	1391.8	+7.1
43	1396.7	103.10	1405.1	+8.5
44	1410.2	0.47	1420.0	+9.8
45	1442.8	39.65	1451.2	+8.4
46	1503.0	23.66	1520.7	+17.7
47	1508.0	27.03	1524.5	+16.5
48	1571.8	8.84	1601.0	+29.2
49	1635.6	12.18	1670.6	+35.1
50	1664.2	110.60	1691.1	+26.9
51	1680.0	57.79	1722.9	+42.9
52	1806.0	301.05	1840.2	+34.2
53	3165.3	15.74	3210.0	+44.7
54	3178.9	5.37	3222.2	+43.3
55	3191.6	21.26	3234.6	+43.1
56	3207.0	30.03	3249.8	+42.8
57	3242.8	1.94	3286.1	+43.3
58	3277.1	4.31	3322.4	+45.4
59	3681.2	73.21	3721.9	+40.7
60	3747.8	47.78	3786.9	+39.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 7 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-hel1-16, 2026-09-27 17:11:50 → 2026-09-27 18:08:55, 3424 s, peak 4.58 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