naphthalene+CHO+CHO C12H8O2

B_0187256300 · SMILES O=Cc1cccc2cccc(C=O)c12 · InChIKey PYHRFGZORIHOMQ-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

32 infrared-active bands (500–3500 cm⁻¹); the strongest at 1788 cm⁻¹ (5.6 µm), 263 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 — 2026-09-25, ubuntu-32gb-hel1-21
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)

60 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	59.7	0.02	75.3	+15.6
2	116.4	11.05	129.2	+12.8
3	118.2	2.11	151.6	+33.4
4	162.5	0.06	183.5	+21.0
5	203.6	2.24	214.6	+11.0
6	235.1	0.75	241.8	+6.8
7	269.3	14.61	281.4	+12.0
8	346.0	0.17	348.3	+2.3
9	363.9	13.85	370.9	+7.1
10	373.9	0.00	394.1	+20.2
11	461.1	4.73	469.9	+8.7
12	483.1	1.06	493.1	+10.0
13	506.0	0.77	510.8	+4.8
14	517.3	6.23	527.1	+9.8
15	542.0	3.70	546.3	+4.3
16	561.7	3.31	569.0	+7.3
17	633.8	0.90	646.9	+13.1
18	689.9	5.61	696.9	+7.0
19	774.6	13.07	781.3	+6.8
20	777.4	22.90	791.5	+14.0
21	793.8	9.65	800.7	+6.9
22	815.4	26.86	822.1	+6.7
23	831.7	40.90	842.0	+10.3
24	851.9	10.61	866.3	+14.4
25	945.4	0.59	966.3	+20.8
26	958.8	0.18	978.6	+19.8
27	980.7	44.62	997.2	+16.5
28	993.1	2.69	1019.4	+26.3
29	998.1	0.83	1025.4	+27.3
30	1021.5	0.37	1047.6	+26.2
31	1049.1	1.10	1058.8	+9.7
32	1049.2	1.01	1074.6	+25.4
33	1120.4	1.04	1127.8	+7.4
34	1142.8	5.26	1151.4	+8.6
35	1196.2	1.15	1181.7	-14.5
36	1203.3	11.85	1205.2	+1.9
37	1240.7	6.90	1240.7	+0.0
38	1253.1	6.68	1254.5	+1.3
39	1285.0	85.43	1297.8	+12.8
40	1382.6	30.99	1373.2	-9.4
41	1387.7	1.49	1390.5	+2.8
42	1395.6	0.13	1404.2	+8.6
43	1442.1	8.16	1445.9	+3.8
44	1459.8	1.03	1471.0	+11.2
45	1478.7	22.40	1486.6	+7.9
46	1495.2	8.41	1515.4	+20.2
47	1557.5	24.17	1588.9	+31.4
48	1617.1	119.71	1656.1	+39.0
49	1639.1	0.11	1664.1	+25.1
50	1661.4	0.10	1703.7	+42.3
51	1782.0	226.33	1817.3	+35.3
52	1788.1	262.68	1821.6	+33.5
53	2940.0	112.06	2993.6	+53.7
54	2958.1	58.54	3011.6	+53.5
55	3186.0	0.26	3229.7	+43.7
56	3189.4	6.43	3231.8	+42.3
57	3207.9	10.22	3250.1	+42.2
58	3208.5	15.45	3250.5	+42.0
59	3221.4	6.83	3264.2	+42.8
60	3221.9	7.17	3264.3	+42.5

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: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-25 06:43:39 → 2026-09-25 07:45:33, 3714 s, peak 5.06 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