naphthalene+COOH+OCH3 C12H10O3

B_83666d0e81 · SMILES COc1ccc2ccc(C(=O)O)cc2c1 · InChIKey JJAGLIPYTVMFTL-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

49 infrared-active bands (500–3500 cm⁻¹); the strongest at 1311 cm⁻¹ (7.6 µm), 342 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 — 2026-09-30, 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)

69 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	50.7	3.44	73.1	+22.3
2	65.0	0.59	94.8	+29.8
3	98.2	0.30	108.5	+10.3
4	134.7	0.90	145.2	+10.5
5	136.1	1.23	149.4	+13.3
6	230.0	1.53	239.2	+9.2
7	234.2	0.05	249.6	+15.4
8	256.5	0.06	269.2	+12.7
9	300.1	2.71	304.6	+4.5
10	316.3	1.87	328.3	+12.0
11	358.6	0.29	365.0	+6.3
12	410.3	0.82	416.2	+5.9
13	422.8	2.03	433.8	+11.0
14	486.2	10.22	490.0	+3.8
15	515.9	2.12	522.7	+6.8
16	542.1	15.83	561.4	+19.3
17	556.5	17.80	564.7	+8.3
18	597.7	40.45	606.5	+8.8
19	628.0	38.78	646.8	+18.9
20	643.7	1.95	651.2	+7.4
21	657.3	31.09	686.0	+28.7
22	700.6	56.65	708.8	+8.2
23	756.2	43.15	770.0	+13.8
24	760.6	9.76	773.2	+12.6
25	774.6	9.20	789.4	+14.8
26	788.4	2.27	796.9	+8.5
27	815.4	16.48	827.1	+11.7
28	858.1	28.04	873.4	+15.3
29	876.4	17.87	890.2	+13.8
30	946.6	7.44	965.7	+19.2
31	955.3	8.26	967.4	+12.1
32	957.1	11.13	978.5	+21.4
33	971.7	5.58	980.2	+8.5
34	975.0	0.04	1007.2	+32.3
35	1079.8	44.63	1097.5	+17.7
36	1122.1	26.97	1135.0	+12.9
37	1172.0	97.92	1165.9	-6.1
38	1183.5	0.72	1184.0	+0.5
39	1189.1	100.32	1185.3	-3.8
40	1195.5	107.11	1210.7	+15.2
41	1210.7	164.11	1212.2	+1.5
42	1222.4	153.88	1237.5	+15.0
43	1270.2	43.78	1276.1	+5.9
44	1295.3	9.31	1302.2	+6.8
45	1310.8	342.25	1320.7	+9.8
46	1371.7	9.30	1375.0	+3.3
47	1385.6	113.11	1392.3	+6.8
48	1415.0	9.69	1419.9	+4.9
49	1430.3	10.93	1435.7	+5.4
50	1480.7	1.70	1498.3	+17.6
51	1499.5	51.39	1510.9	+11.5
52	1516.0	23.19	1529.8	+13.8
53	1523.2	5.51	1532.0	+8.8
54	1534.4	42.09	1541.3	+6.8
55	1568.8	52.39	1595.9	+27.1
56	1617.6	9.73	1648.3	+30.7
57	1661.2	130.12	1690.9	+29.7
58	1687.1	42.08	1734.5	+47.4
59	1818.3	292.49	1852.7	+34.4
60	3026.0	69.80	3061.8	+35.9
61	3085.8	43.75	3133.7	+47.9
62	3158.6	27.32	3201.6	+42.9
63	3183.6	1.67	3227.9	+44.3
64	3187.5	22.48	3230.3	+42.8
65	3209.3	3.17	3252.6	+43.3
66	3215.2	1.40	3258.6	+43.3
67	3227.3	12.75	3272.1	+44.8
68	3236.0	3.82	3279.0	+43.1
69	3698.2	82.35	3738.4	+40.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-30 11:52:55 → 2026-09-30 13:08:41, 4545 s, peak 5.16 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