naphthalene+CH3+COOH C12H10O2

B_17a2b8d8c5 · SMILES O=C(O)Cc1cccc2ccccc12 · InChIKey PRPINYUDVPFIRX-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1840 cm⁻¹ (5.4 µm), 240 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 — 2026-09-28, 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)

66 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	32.1	1.23	69.3	+37.3
2	67.9	1.34	89.5	+21.6
3	77.8	0.02	90.5	+12.7
4	153.4	0.41	159.6	+6.2
5	179.8	1.01	190.7	+10.9
6	248.1	0.94	254.9	+6.9
7	269.2	0.42	275.5	+6.3
8	401.6	3.00	409.2	+7.6
9	425.1	0.94	433.1	+8.0
10	445.8	0.88	451.5	+5.7
11	474.5	4.36	482.8	+8.3
12	482.7	0.32	493.6	+11.0
13	521.1	0.31	524.4	+3.3
14	542.5	15.80	548.4	+5.9
15	555.6	10.65	567.0	+11.4
16	601.5	39.54	610.2	+8.7
17	629.5	33.10	649.0	+19.5
18	660.5	54.66	684.1	+23.6
19	704.9	26.65	720.1	+15.3
20	751.4	3.72	757.2	+5.8
21	775.6	16.88	790.5	+14.8
22	796.3	32.27	806.3	+10.1
23	807.6	23.38	815.0	+7.4
24	816.4	28.11	829.3	+12.9
25	874.6	0.43	888.0	+13.4
26	890.2	0.61	902.1	+11.9
27	898.6	2.87	914.3	+15.7
28	924.9	1.64	945.6	+20.8
29	955.0	13.26	960.6	+5.6
30	960.7	2.96	988.0	+27.4
31	976.3	1.16	1007.4	+31.1
32	994.7	0.42	1022.0	+27.4
33	1046.2	1.79	1052.5	+6.3
34	1066.6	8.96	1076.2	+9.6
35	1107.6	4.25	1114.7	+7.1
36	1157.9	138.35	1160.9	+3.0
37	1179.0	0.44	1180.3	+1.3
38	1197.2	1.90	1196.9	-0.3
39	1201.2	10.62	1202.4	+1.2
40	1243.6	59.71	1242.7	-0.9
41	1257.5	35.97	1271.6	+14.0
42	1272.3	7.69	1282.3	+9.9
43	1302.4	4.27	1305.6	+3.2
44	1337.1	0.87	1350.5	+13.4
45	1382.2	62.49	1384.6	+2.4
46	1401.2	10.15	1413.2	+12.0
47	1415.3	6.29	1422.1	+6.9
48	1441.3	6.29	1447.2	+5.8
49	1491.8	2.60	1501.0	+9.2
50	1508.8	7.22	1513.7	+4.9
51	1511.6	1.84	1527.1	+15.5
52	1567.4	9.67	1594.8	+27.4
53	1633.7	1.25	1668.3	+34.6
54	1658.1	9.47	1683.0	+25.0
55	1682.2	0.17	1726.0	+43.8
56	1839.9	240.34	1873.1	+33.2
57	3080.8	12.05	3123.8	+43.0
58	3132.6	5.10	3183.7	+51.1
59	3177.1	1.24	3221.1	+43.9
60	3180.2	0.38	3223.3	+43.0
61	3187.2	18.32	3230.8	+43.6
62	3190.9	20.16	3233.9	+42.9
63	3205.3	42.99	3248.1	+42.8
64	3206.0	16.03	3249.2	+43.2
65	3224.0	6.19	3267.0	+43.0
66	3684.7	51.73	3725.0	+40.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 4 cm⁻¹; wb97x max |Δω| 2 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, 2026-09-28 00:31:56 → 2026-09-28 01:35:49, 3832 s, peak 5.04 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