naphthalene+CHO+COOH C12H8O3

B_25accfeaf3 · SMILES O=Cc1cccc2c(C(=O)O)cccc12 · InChIKey UKQXIQJCCLQIEE-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 1783 cm⁻¹ (5.6 µm), 255 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-hel1-18
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	23.6	0.86	59.9	+36.2
2	51.6	1.65	79.7	+28.1
3	93.5	6.41	126.2	+32.6
4	149.2	0.00	165.8	+16.6
5	185.9	1.39	195.0	+9.1
6	186.7	3.05	197.7	+11.0
7	244.5	4.95	249.0	+4.5
8	257.7	6.10	267.4	+9.7
9	333.8	1.67	340.5	+6.7
10	363.1	7.89	372.4	+9.4
11	418.7	3.11	423.1	+4.4
12	434.6	0.33	448.3	+13.7
13	479.2	0.90	487.4	+8.2
14	488.3	6.54	493.0	+4.6
15	539.9	0.19	554.6	+14.8
16	556.1	4.62	561.7	+5.5
17	584.0	1.05	589.3	+5.3
18	596.7	70.71	625.1	+28.4
19	655.5	44.02	667.3	+11.8
20	656.3	98.31	681.2	+24.9
21	753.2	6.27	761.3	+8.1
22	753.7	4.76	762.6	+9.0
23	767.5	39.69	786.5	+18.9
24	803.1	0.02	806.8	+3.6
25	825.8	50.93	835.6	+9.9
26	851.0	3.46	863.7	+12.6
27	858.3	5.20	868.0	+9.7
28	879.9	31.50	892.5	+12.5
29	944.4	0.12	964.5	+20.1
30	970.8	0.25	985.1	+14.3
31	992.2	0.17	1018.8	+26.6
32	1010.7	0.65	1033.3	+22.6
33	1022.8	0.32	1048.5	+25.7
34	1076.4	78.46	1088.6	+12.2
35	1105.9	34.49	1110.3	+4.4
36	1137.3	71.17	1148.9	+11.6
37	1188.5	222.45	1198.1	+9.5
38	1208.5	19.36	1215.2	+6.7
39	1216.5	56.81	1233.4	+16.9
40	1242.5	38.26	1240.2	-2.3
41	1244.3	77.44	1255.1	+10.8
42	1284.3	38.61	1296.1	+11.8
43	1369.2	66.44	1361.4	-7.8
44	1378.2	12.25	1387.8	+9.7
45	1393.2	22.53	1405.6	+12.4
46	1445.1	11.93	1456.1	+11.0
47	1454.7	30.24	1473.1	+18.4
48	1474.4	10.32	1482.8	+8.3
49	1511.9	2.21	1529.1	+17.2
50	1568.7	79.82	1599.4	+30.7
51	1627.8	8.64	1665.4	+37.6
52	1641.8	16.03	1667.6	+25.8
53	1665.4	11.53	1707.1	+41.7
54	1782.9	254.56	1816.7	+33.7
55	1804.5	240.54	1839.7	+35.3
56	2968.2	93.45	3021.4	+53.2
57	3199.4	12.58	3241.5	+42.1
58	3202.0	6.92	3244.3	+42.3
59	3222.7	3.16	3265.9	+43.2
60	3232.2	13.57	3277.4	+45.2
61	3249.2	1.15	3292.3	+43.1
62	3274.1	14.01	3319.2	+45.1
63	3700.7	93.37	3740.4	+39.7

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 12 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-hel1-18, 2026-09-28 22:45:20 → 2026-09-28 23:51:04, 3943 s, peak 4.96 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