naphthalene+OH+COOH C11H8O3

B_113f816c47 · SMILES O=C(O)c1ccc2cccc(O)c2c1 · InChIKey ZPCQQOXOXNMOIJ-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1819 cm⁻¹ (5.5 µm), 392 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-hel1-18
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)

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	45.5	9.13	87.6	+42.1
2	65.6	6.72	100.4	+34.9
3	129.5	31.75	160.2	+30.7
4	150.3	1.36	166.3	+16.0
5	192.3	10.11	212.4	+20.1
6	217.2	41.39	286.2	+68.9
7	290.5	0.78	305.7	+15.2
8	304.6	3.75	315.3	+10.7
9	330.1	1.55	333.4	+3.3
10	427.5	21.15	442.4	+14.9
11	462.8	1.49	469.7	+6.9
12	486.9	6.02	502.1	+15.3
13	511.6	22.35	517.4	+5.8
14	527.9	10.57	534.4	+6.5
15	543.5	2.98	547.4	+3.9
16	567.2	23.67	583.5	+16.3
17	601.0	37.04	626.4	+25.4
18	620.0	24.51	631.7	+11.7
19	660.1	30.75	684.6	+24.5
20	713.8	28.52	723.1	+9.3
21	735.3	13.39	742.1	+6.8
22	755.5	0.08	767.9	+12.5
23	764.2	51.17	783.2	+18.9
24	800.3	38.27	817.4	+17.1
25	862.3	29.26	877.8	+15.4
26	874.9	2.98	881.6	+6.8
27	882.4	4.18	910.7	+28.3
28	896.5	2.44	918.5	+21.9
29	918.7	1.15	928.3	+9.6
30	973.5	0.75	1006.0	+32.5
31	994.2	0.02	1022.7	+28.4
32	1066.9	0.82	1075.0	+8.1
33	1104.2	14.61	1111.7	+7.5
34	1119.1	157.80	1132.7	+13.6
35	1178.9	13.05	1166.2	-12.7
36	1191.4	59.47	1192.6	+1.2
37	1217.1	160.59	1221.8	+4.8
38	1220.8	193.75	1245.2	+24.4
39	1259.5	33.96	1264.0	+4.5
40	1308.3	16.12	1309.4	+1.1
41	1325.6	40.51	1331.9	+6.4
42	1390.6	111.36	1403.1	+12.5
43	1397.4	76.67	1412.0	+14.6
44	1418.0	39.30	1425.5	+7.5
45	1442.1	11.68	1441.0	-1.1
46	1493.7	63.32	1511.2	+17.5
47	1512.6	80.92	1530.2	+17.6
48	1566.8	15.20	1595.3	+28.6
49	1630.2	43.44	1662.6	+32.4
50	1659.3	4.38	1686.4	+27.0
51	1688.8	57.15	1733.3	+44.5
52	1819.3	391.70	1854.2	+34.9
53	3188.8	2.97	3232.2	+43.4
54	3191.2	10.80	3234.1	+42.8
55	3193.6	3.52	3241.7	+48.2
56	3205.7	24.16	3248.4	+42.7
57	3221.5	9.94	3263.9	+42.4
58	3231.4	3.23	3274.1	+42.7
59	3700.7	86.86	3740.6	+39.9
60	3775.2	30.38	3815.2	+39.9

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: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-26 22:35:36 → 2026-09-26 23:32:12, 3396 s, peak 4.4 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