naphthalene+CHO+COOH C12H8O3

B_2326ac497c · SMILES O=Cc1cc2ccccc2cc1C(=O)O · InChIKey MFBROXNYZAEGIR-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 1811 cm⁻¹ (5.5 µm), 402 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	26.4	1.57	80.5	+54.1
2	77.1	0.30	89.6	+12.4
3	84.1	5.37	112.7	+28.6
4	114.5	5.24	141.0	+26.5
5	176.6	3.33	186.1	+9.5
6	218.7	1.99	229.2	+10.5
7	242.8	0.04	249.6	+6.8
8	278.5	0.99	289.6	+11.1
9	333.7	1.51	337.8	+4.1
10	362.9	4.51	369.2	+6.3
11	385.0	1.78	392.7	+7.7
12	417.8	4.52	428.2	+10.4
13	492.4	13.68	496.6	+4.2
14	503.1	15.01	510.6	+7.5
15	520.0	2.32	533.3	+13.3
16	591.1	23.91	598.8	+7.6
17	597.7	49.22	626.3	+28.6
18	628.8	11.21	636.2	+7.4
19	656.5	11.45	663.5	+7.0
20	672.2	38.89	697.0	+24.8
21	698.9	47.23	710.3	+11.3
22	763.2	5.86	772.0	+8.8
23	775.5	23.25	784.8	+9.3
24	780.9	3.48	793.8	+12.9
25	788.0	61.41	804.4	+16.4
26	851.0	35.14	862.6	+11.7
27	877.8	0.08	890.2	+12.4
28	931.8	11.34	939.3	+7.5
29	935.7	15.21	952.7	+17.0
30	953.1	1.88	966.0	+12.9
31	972.9	9.60	999.1	+26.2
32	1000.5	0.02	1029.0	+28.4
33	1039.1	1.41	1054.0	+14.9
34	1049.8	1.20	1060.1	+10.3
35	1062.3	42.92	1078.0	+15.6
36	1149.2	172.36	1165.0	+15.8
37	1179.0	34.22	1173.6	-5.4
38	1191.5	0.86	1193.2	+1.7
39	1206.8	242.17	1226.0	+19.2
40	1255.9	22.99	1257.1	+1.2
41	1275.1	17.10	1283.7	+8.6
42	1304.4	6.56	1311.7	+7.3
43	1359.4	35.29	1373.2	+13.8
44	1383.7	102.91	1393.1	+9.4
45	1403.9	8.40	1405.8	+1.9
46	1422.8	7.50	1427.8	+5.0
47	1444.0	2.79	1450.7	+6.7
48	1487.2	17.92	1505.0	+17.9
49	1505.7	43.89	1526.7	+20.9
50	1550.8	5.75	1579.3	+28.6
51	1619.0	4.65	1651.1	+32.0
52	1639.6	18.99	1670.0	+30.4
53	1677.2	16.42	1725.4	+48.2
54	1778.9	143.27	1811.3	+32.4
55	1810.9	402.13	1846.6	+35.7
56	3089.6	41.62	3139.1	+49.5
57	3185.9	1.55	3228.4	+42.5
58	3191.6	0.55	3234.2	+42.6
59	3202.6	21.41	3245.2	+42.6
60	3209.3	0.55	3253.3	+43.9
61	3214.2	26.41	3255.8	+41.6
62	3229.7	0.72	3274.0	+44.4
63	3698.1	93.40	3737.8	+39.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 5 cm⁻¹; wb97x max |Δω| 4 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 13:18:31 → 2026-09-28 14:27:51, 4160 s, peak 4.99 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