2-naphthoic_acid C11H8O2

A_07cadc7923 · SMILES O=C(O)c1ccc2ccccc2c1 · InChIKey UOBYKYZJUGYBDK-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

37 infrared-active bands (500–3500 cm⁻¹); the strongest at 1817 cm⁻¹ (5.5 µm), 381 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 — 2026-09-18, ubuntu-32gb-hel1-2
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)

57 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	59.5	0.90	95.1	+35.5
2	89.6	0.23	106.5	+16.8
3	164.2	1.20	176.1	+11.9
4	189.5	0.51	194.5	+5.0
5	244.7	0.01	259.7	+15.0
6	331.6	1.82	335.8	+4.1
7	356.8	1.83	365.4	+8.6
8	400.6	1.11	414.9	+14.3
9	483.2	18.01	494.8	+11.6
10	497.4	1.57	508.3	+10.9
11	508.9	17.62	516.5	+7.7
12	525.3	0.04	529.2	+3.8
13	593.9	48.08	601.9	+8.0
14	596.3	25.19	622.9	+26.6
15	642.5	5.94	646.7	+4.2
16	650.9	39.30	677.0	+26.1
17	714.6	37.36	724.3	+9.6
18	747.3	3.42	759.9	+12.6
19	780.3	38.29	791.5	+11.2
20	782.9	0.42	795.6	+12.7
21	792.5	50.39	807.9	+15.4
22	848.7	11.70	863.3	+14.6
23	887.8	10.27	899.4	+11.6
24	891.4	0.79	907.0	+15.5
25	932.5	4.52	958.4	+25.9
26	962.9	4.73	978.5	+15.5
27	969.4	2.14	996.1	+26.8
28	989.4	0.05	1014.7	+25.4
29	997.0	0.03	1026.4	+29.4
30	1050.9	1.65	1061.6	+10.6
31	1106.7	78.40	1120.3	+13.6
32	1157.6	86.04	1161.9	+4.4
33	1181.9	4.17	1171.0	-10.9
34	1189.5	13.49	1187.4	-2.1
35	1204.3	210.77	1219.8	+15.5
36	1247.4	21.73	1254.0	+6.7
37	1281.4	10.42	1291.7	+10.3
38	1299.1	7.24	1307.8	+8.6
39	1390.1	60.90	1392.6	+2.5
40	1398.0	79.06	1403.9	+5.9
41	1413.5	6.04	1420.2	+6.8
42	1429.3	19.46	1434.4	+5.1
43	1484.8	2.00	1500.8	+16.0
44	1518.4	20.30	1534.6	+16.2
45	1562.6	1.79	1591.3	+28.7
46	1626.5	2.26	1658.0	+31.5
47	1659.2	6.48	1686.6	+27.4
48	1685.5	16.26	1732.5	+47.0
49	1817.2	381.04	1853.1	+35.9
50	3180.4	2.22	3223.5	+43.2
51	3184.6	1.78	3228.1	+43.6
52	3188.1	9.02	3231.1	+43.0
53	3198.0	30.49	3240.8	+42.8
54	3210.8	28.20	3253.3	+42.5
55	3218.1	1.84	3261.7	+43.6
56	3230.0	3.29	3272.7	+42.7
57	3699.7	81.52	3739.6	+39.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-18 06:35:27 → 2026-09-18 07:20:09, 2682 s, peak 4.02 GB, deck 97ed2d67c66b
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