naphthalene+COOH+COOH C12H8O4

B_03c829ab97 · SMILES O=C(O)c1ccc2cc(C(=O)O)ccc2c1 · InChIKey RXOHFPCZGPKIRD-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 1197 cm⁻¹ (8.4 µm), 400 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 — 2026-09-25, ubuntu-32gb-hel1-18
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	50.9	0.05	62.6	+11.7
2	55.0	0.01	94.7	+39.6
3	67.6	1.86	96.4	+28.8
4	123.2	0.04	134.2	+10.9
5	149.0	0.00	163.7	+14.7
6	194.0	0.48	199.0	+5.0
7	194.8	2.62	205.4	+10.6
8	275.6	1.20	279.8	+4.3
9	285.4	1.52	300.8	+15.3
10	350.4	0.82	358.7	+8.3
11	405.1	0.41	416.7	+11.6
12	416.6	20.51	422.0	+5.4
13	493.0	6.76	499.4	+6.4
14	494.3	2.10	501.4	+7.0
15	494.8	6.16	510.0	+15.2
16	531.2	1.59	535.2	+4.0
17	537.3	14.58	542.5	+5.2
18	581.7	96.06	612.3	+30.6
19	620.5	14.27	630.0	+9.6
20	627.6	0.29	651.6	+24.0
21	646.1	28.73	664.2	+18.1
22	665.8	98.01	694.5	+28.7
23	697.2	115.62	707.1	+9.9
24	751.3	0.24	767.6	+16.3
25	759.0	2.57	768.5	+9.5
26	780.9	105.13	797.5	+16.5
27	787.2	3.15	801.0	+13.8
28	819.9	0.64	829.5	+9.6
29	846.0	12.21	857.4	+11.5
30	856.7	3.82	868.6	+11.9
31	929.8	2.10	938.3	+8.5
32	935.1	5.41	955.6	+20.5
33	955.6	18.92	973.1	+17.5
34	980.4	2.10	988.9	+8.4
35	983.8	0.03	1009.1	+25.3
36	996.0	0.00	1018.3	+22.3
37	1107.5	77.40	1119.2	+11.7
38	1121.4	31.58	1131.5	+10.1
39	1164.9	223.20	1160.3	-4.5
40	1188.1	6.93	1185.9	-2.2
41	1197.0	399.99	1198.8	+1.9
42	1202.2	175.68	1230.2	+28.0
43	1247.0	46.86	1253.9	+6.8
44	1280.4	11.63	1287.0	+6.6
45	1298.8	9.35	1304.6	+5.8
46	1377.5	16.21	1381.5	+4.0
47	1386.5	179.18	1388.6	+2.1
48	1394.8	76.17	1414.6	+19.8
49	1427.8	3.15	1433.2	+5.4
50	1428.9	50.44	1434.5	+5.6
51	1451.2	55.06	1470.8	+19.6
52	1528.0	5.19	1546.8	+18.9
53	1552.0	0.40	1580.0	+28.0
54	1622.9	8.79	1653.9	+30.9
55	1657.4	42.78	1686.3	+28.9
56	1685.7	3.00	1734.8	+49.1
57	1819.0	308.61	1854.6	+35.6
58	1822.2	358.73	1857.5	+35.4
59	3191.0	8.15	3233.9	+43.0
60	3194.1	7.60	3236.8	+42.7
61	3215.2	0.54	3258.4	+43.3
62	3221.1	1.23	3264.6	+43.5
63	3231.8	2.33	3274.3	+42.5
64	3237.2	3.12	3280.1	+42.9
65	3697.3	89.58	3736.9	+39.7
66	3698.7	91.39	3738.4	+39.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 14:00:44 → 2026-09-25 15:25:13, 5068 s, peak 5.42 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