naphthalene+CHO+COOH C12H8O3

B_1a6033af77 · SMILES O=Cc1ccc2ccc(C(=O)O)cc2c1 · InChIKey MPVGJZNRHKNXOF-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 1820 cm⁻¹ (5.5 µm), 359 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)

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	54.2	2.73	90.1	+35.9
2	85.5	1.30	102.3	+16.8
3	97.2	1.15	115.5	+18.3
4	121.6	4.09	131.5	+9.9
5	172.0	5.88	206.9	+34.8
6	200.5	0.70	211.8	+11.2
7	248.8	0.23	257.6	+8.8
8	287.1	1.33	304.4	+17.2
9	322.2	1.77	325.9	+3.7
10	358.8	6.74	365.6	+6.8
11	414.5	0.37	424.9	+10.4
12	422.8	3.48	428.1	+5.3
13	487.3	22.27	492.4	+5.1
14	511.1	18.51	517.6	+6.5
15	519.4	3.93	534.7	+15.3
16	598.2	14.26	603.4	+5.2
17	601.4	43.54	608.2	+6.7
18	604.4	42.75	632.6	+28.2
19	651.5	33.58	654.9	+3.4
20	651.8	6.49	677.9	+26.0
21	708.4	22.94	717.8	+9.4
22	762.2	48.77	778.0	+15.8
23	783.7	0.12	793.7	+10.0
24	785.1	0.51	796.7	+11.6
25	807.2	63.61	818.0	+10.7
26	824.4	14.32	834.5	+10.1
27	877.8	35.30	889.9	+12.1
28	916.0	0.00	932.3	+16.2
29	958.3	13.25	976.8	+18.5
30	971.0	4.44	978.7	+7.6
31	974.7	1.27	999.5	+24.8
32	997.7	12.06	1006.8	+9.1
33	998.0	0.15	1023.9	+26.0
34	1034.1	0.45	1059.5	+25.4
35	1109.5	75.99	1122.2	+12.7
36	1159.0	66.18	1162.5	+3.5
37	1181.6	142.25	1167.3	-14.4
38	1184.9	45.78	1192.5	+7.6
39	1209.2	148.34	1220.3	+11.1
40	1244.9	30.92	1248.4	+3.5
41	1281.2	6.38	1285.9	+4.7
42	1297.4	10.01	1303.7	+6.4
43	1361.9	1.37	1368.4	+6.5
44	1397.0	160.38	1398.5	+1.5
45	1422.2	10.51	1423.8	+1.6
46	1429.4	11.54	1434.5	+5.2
47	1441.3	19.62	1455.0	+13.7
48	1472.4	16.53	1492.8	+20.4
49	1509.3	9.46	1525.1	+15.8
50	1564.9	4.17	1593.0	+28.1
51	1618.4	26.52	1647.8	+29.4
52	1657.0	27.82	1688.0	+31.0
53	1678.7	92.34	1728.0	+49.3
54	1801.0	253.19	1834.1	+33.1
55	1820.0	359.20	1856.0	+36.0
56	2911.0	172.18	2961.3	+50.3
57	3179.8	3.43	3222.9	+43.0
58	3191.6	5.75	3234.6	+43.0
59	3198.7	23.76	3241.5	+42.8
60	3206.2	0.12	3249.5	+43.3
61	3223.2	0.42	3266.3	+43.1
62	3231.0	2.87	3273.6	+42.5
63	3699.3	89.49	3738.8	+39.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 11 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 03:35:08 → 2026-09-28 04:39:39, 3870 s, peak 4.82 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