naphthalene+CH3+COOH C12H10O2

B_0ee011d16c · SMILES Cc1cccc2ccc(C(=O)O)cc12 · InChIKey WGIPVKFOAZITET-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1817 cm⁻¹ (5.5 µm), 282 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-hel1-16
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	58.9	1.59	91.9	+33.0
2	80.6	0.00	95.6	+15.0
3	149.9	1.04	158.6	+8.7
4	162.6	1.03	169.9	+7.3
5	175.2	0.81	199.1	+23.8
6	205.9	0.03	219.1	+13.2
7	278.1	0.41	286.3	+8.2
8	282.8	0.44	288.6	+5.9
9	328.3	2.04	331.7	+3.4
10	424.4	3.39	435.3	+11.0
11	430.8	0.19	435.7	+4.9
12	487.1	8.68	503.0	+15.8
13	521.1	10.55	526.3	+5.2
14	523.3	3.00	526.7	+3.5
15	536.6	6.64	541.3	+4.7
16	551.8	1.50	560.4	+8.7
17	599.4	45.16	616.3	+16.9
18	608.5	34.26	628.7	+20.2
19	662.5	39.60	690.8	+28.3
20	715.3	44.98	724.1	+8.9
21	725.2	0.58	732.7	+7.5
22	761.6	21.48	775.1	+13.5
23	777.6	38.03	791.5	+13.8
24	807.3	20.19	821.9	+14.5
25	858.5	24.26	871.8	+13.3
26	864.7	0.06	874.8	+10.1
27	903.2	2.17	912.6	+9.4
28	911.9	1.34	934.4	+22.5
29	949.9	7.54	968.3	+18.4
30	976.1	0.99	1005.3	+29.1
31	984.6	0.41	1010.9	+26.3
32	1005.7	2.93	1014.7	+9.0
33	1077.6	2.19	1085.9	+8.4
34	1085.6	4.79	1091.7	+6.0
35	1107.2	1.51	1107.6	+0.4
36	1136.2	84.07	1149.2	+13.0
37	1185.7	5.91	1174.4	-11.2
38	1196.0	212.15	1199.8	+3.8
39	1206.4	218.55	1234.4	+28.0
40	1250.2	5.46	1237.7	-12.5
41	1275.9	0.62	1282.8	+6.9
42	1299.4	6.01	1305.0	+5.6
43	1378.5	3.92	1375.4	-3.1
44	1390.4	145.80	1409.9	+19.5
45	1414.9	9.76	1419.4	+4.5
46	1422.7	8.74	1423.1	+0.3
47	1445.1	1.51	1455.8	+10.7
48	1490.5	1.12	1501.2	+10.7
49	1499.5	26.37	1519.0	+19.5
50	1514.5	7.05	1521.3	+6.8
51	1531.2	13.54	1540.7	+9.5
52	1559.2	3.42	1586.5	+27.3
53	1632.3	3.00	1666.2	+33.9
54	1658.9	14.55	1685.4	+26.5
55	1678.7	40.25	1725.0	+46.3
56	1817.2	282.04	1851.0	+33.7
57	3044.2	21.79	3080.0	+35.8
58	3095.4	15.97	3146.1	+50.8
59	3130.5	17.55	3177.9	+47.4
60	3179.6	3.94	3222.9	+43.3
61	3185.1	1.17	3229.0	+43.9
62	3188.6	30.07	3231.5	+42.9
63	3204.8	32.86	3247.4	+42.6
64	3233.4	1.32	3277.5	+44.1
65	3234.9	3.37	3278.6	+43.7
66	3698.7	81.97	3738.6	+39.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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, 2026-09-26 17:20:07 → 2026-09-26 18:27:20, 4032 s, peak 4.92 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