naphthalene+OH+COOH C11H8O3

B_0d9f38f0e5 · SMILES O=C(O)c1cccc2ccc(O)cc12 · InChIKey XABCHXCRWZBFQX-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

39 infrared-active bands (500–3500 cm⁻¹); the strongest at 1798 cm⁻¹ (5.6 µm), 341 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 — 2026-09-26, 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	12.6	0.00	72.7	+60.2
2	83.2	0.10	97.5	+14.3
3	150.1	3.63	164.3	+14.2
4	190.4	0.18	199.3	+9.0
5	202.9	0.43	211.4	+8.5
6	307.1	2.27	316.8	+9.7
7	310.0	2.32	322.5	+12.5
8	343.1	115.02	371.0	+27.9
9	365.6	2.81	419.7	+54.1
10	412.8	11.68	421.2	+8.5
11	419.5	1.77	431.4	+11.9
12	454.0	7.88	458.5	+4.5
13	500.6	0.02	508.0	+7.3
14	521.6	1.04	528.3	+6.7
15	549.8	0.11	561.5	+11.7
16	570.4	9.31	575.7	+5.3
17	618.6	70.80	647.0	+28.5
18	650.4	42.44	659.3	+9.0
19	666.5	25.31	691.8	+25.3
20	725.4	15.31	732.4	+7.0
21	735.9	10.70	741.8	+5.8
22	755.5	1.20	769.8	+14.3
23	768.7	45.14	784.9	+16.2
24	796.7	35.84	811.6	+14.9
25	845.0	24.28	863.5	+18.5
26	864.2	2.76	873.9	+9.8
27	893.3	19.69	900.2	+7.0
28	936.4	1.07	946.8	+10.4
29	938.3	28.52	961.8	+23.4
30	964.0	0.37	986.6	+22.6
31	994.5	1.05	1024.3	+29.8
32	1028.6	8.95	1039.0	+10.4
33	1102.8	56.33	1111.6	+8.8
34	1163.3	95.10	1172.9	+9.7
35	1183.9	20.26	1177.3	-6.6
36	1205.6	50.23	1214.4	+8.8
37	1214.2	66.27	1223.3	+9.2
38	1234.4	211.53	1258.3	+23.9
39	1256.1	22.07	1262.9	+6.8
40	1280.9	29.76	1290.9	+10.0
41	1312.8	167.63	1323.7	+10.9
42	1379.4	70.09	1374.5	-4.9
43	1390.2	27.47	1397.8	+7.6
44	1413.6	21.67	1425.3	+11.7
45	1434.3	51.06	1445.1	+10.8
46	1500.5	33.65	1512.2	+11.7
47	1513.6	6.07	1536.8	+23.2
48	1568.7	120.51	1598.0	+29.3
49	1629.0	55.15	1663.2	+34.2
50	1653.3	5.62	1682.5	+29.2
51	1691.2	118.54	1730.7	+39.6
52	1798.2	340.76	1831.7	+33.5
53	3169.1	15.12	3213.0	+43.9
54	3180.6	5.10	3224.4	+43.8
55	3194.4	19.92	3238.1	+43.7
56	3208.3	19.36	3250.8	+42.5
57	3233.1	2.76	3276.7	+43.6
58	3292.1	8.78	3336.9	+44.8
59	3684.0	72.00	3725.0	+41.0
60	3753.3	64.94	3792.4	+39.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-26 14:26:01 → 2026-09-26 15:25:22, 3561 s, peak 4.66 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