naphthalene+CHO+COOH C12H8O3

B_0e9c101f58 · SMILES O=Cc1ccc2cc(C(=O)O)ccc2c1 · InChIKey SHFLOIUZUDNHFB-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 1821 cm⁻¹ (5.5 µm), 362 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-hel1-21
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)

63 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	53.4	0.72	64.4	+11.0
2	60.7	0.55	95.5	+34.8
3	126.3	6.07	141.3	+15.0
4	131.0	0.98	152.2	+21.2
5	176.8	1.80	194.0	+17.2
6	190.0	6.05	198.9	+8.9
7	213.3	0.98	228.7	+15.4
8	310.8	2.70	318.4	+7.7
9	313.2	6.02	324.9	+11.7
10	357.6	4.01	364.4	+6.8
11	412.0	0.01	420.3	+8.3
12	477.2	3.29	482.7	+5.5
13	493.0	15.62	494.5	+1.4
14	507.7	13.05	514.2	+6.5
15	511.1	3.29	525.9	+14.8
16	530.3	0.55	534.3	+3.9
17	604.6	60.70	629.7	+25.1
18	622.6	4.58	633.5	+10.9
19	654.6	14.27	658.0	+3.4
20	658.9	26.11	684.6	+25.7
21	702.1	108.64	712.0	+9.8
22	762.6	40.05	777.2	+14.5
23	771.1	4.08	779.5	+8.4
24	786.5	7.85	798.6	+12.1
25	830.2	32.83	840.6	+10.4
26	848.8	11.38	858.5	+9.7
27	854.3	6.19	863.0	+8.7
28	934.3	4.74	950.9	+16.6
29	943.9	20.68	954.6	+10.7
30	959.1	9.33	967.8	+8.6
31	975.0	1.39	1000.9	+26.0
32	993.3	15.69	1001.9	+8.6
33	996.7	0.02	1019.9	+23.3
34	1033.8	0.47	1057.3	+23.5
35	1108.0	77.31	1119.4	+11.4
36	1151.6	160.13	1153.7	+2.1
37	1181.7	17.16	1175.2	-6.5
38	1187.2	12.27	1186.4	-0.8
39	1201.6	224.06	1212.6	+11.0
40	1251.7	57.05	1255.5	+3.7
41	1282.2	5.42	1287.6	+5.4
42	1298.0	11.45	1303.8	+5.8
43	1374.0	22.99	1379.3	+5.3
44	1393.8	135.91	1398.1	+4.3
45	1421.8	30.55	1423.5	+1.7
46	1426.9	19.74	1430.5	+3.6
47	1436.1	37.63	1449.4	+13.3
48	1462.5	9.52	1477.3	+14.7
49	1526.8	2.25	1544.8	+18.0
50	1554.1	0.39	1581.9	+27.8
51	1623.0	18.27	1653.8	+30.8
52	1652.2	70.18	1682.6	+30.4
53	1681.5	6.05	1731.5	+50.0
54	1801.0	259.63	1834.7	+33.7
55	1820.7	362.06	1857.1	+36.4
56	2912.6	173.15	2962.9	+50.2
57	3181.2	3.82	3224.1	+42.9
58	3195.1	5.87	3237.7	+42.6
59	3198.7	17.90	3241.7	+43.0
60	3206.9	0.65	3250.0	+43.1
61	3221.4	1.56	3264.7	+43.3
62	3233.0	2.12	3275.4	+42.4
63	3698.6	91.62	3738.2	+39.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 6 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-hel1-21, 2026-09-26 03:37:32 → 2026-09-26 04:52:14, 4482 s, peak 5.19 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