naphthalene+CHO+CHO C12H8O2

B_0ce41dc342 · SMILES O=Cc1cccc2c(C=O)cccc12 · InChIKey YAELIZGEEWGECG-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

17 infrared-active bands (500–3500 cm⁻¹); the strongest at 1785 cm⁻¹ (5.6 µm), 475 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 — 2026-09-27, 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	60.0	6.12	69.3	+9.4
2	116.3	0.00	137.8	+21.6
3	139.8	9.55	161.9	+22.1
4	195.4	0.00	209.6	+14.2
5	207.0	16.75	216.6	+9.6
6	236.3	0.00	246.4	+10.2
7	240.9	0.00	247.5	+6.6
8	290.3	10.97	289.6	-0.7
9	384.5	2.39	389.6	+5.1
10	410.8	0.00	414.4	+3.7
11	457.2	0.00	465.5	+8.3
12	477.1	4.84	482.8	+5.7
13	486.0	0.00	496.8	+10.8
14	491.8	0.00	498.1	+6.2
15	569.3	2.40	575.6	+6.3
16	603.2	0.00	609.3	+6.1
17	648.9	0.33	661.4	+12.4
18	665.0	68.07	669.0	+4.0
19	692.4	0.00	701.2	+8.8
20	764.6	0.00	770.0	+5.4
21	808.9	0.54	813.3	+4.4
22	827.3	70.87	837.3	+10.0
23	841.4	0.00	854.7	+13.4
24	891.7	0.00	899.9	+8.3
25	944.5	0.00	964.5	+20.0
26	952.5	0.10	967.9	+15.4
27	953.5	123.37	974.4	+20.9
28	1019.3	0.00	1037.7	+18.4
29	1021.1	1.51	1040.0	+19.0
30	1024.7	0.00	1045.2	+20.6
31	1027.1	0.94	1047.6	+20.5
32	1100.4	7.67	1105.5	+5.1
33	1125.9	0.00	1135.5	+9.6
34	1178.3	0.01	1190.0	+11.7
35	1208.6	0.12	1206.7	-1.9
36	1210.3	14.40	1220.6	+10.2
37	1240.3	0.01	1248.0	+7.7
38	1251.4	109.63	1254.9	+3.5
39	1278.2	24.59	1284.7	+6.5
40	1390.4	16.64	1374.2	-16.2
41	1395.9	0.03	1404.8	+8.9
42	1431.6	0.00	1442.4	+10.8
43	1444.5	25.18	1454.3	+9.8
44	1472.4	2.28	1473.9	+1.5
45	1488.2	0.00	1495.0	+6.8
46	1509.6	0.00	1528.2	+18.6
47	1560.0	151.49	1591.2	+31.2
48	1628.1	0.00	1664.6	+36.5
49	1644.5	5.10	1669.0	+24.5
50	1665.1	0.00	1706.7	+41.5
51	1784.8	474.63	1819.5	+34.7
52	1787.2	1.89	1820.9	+33.7
53	2908.4	295.53	2959.8	+51.4
54	2909.7	0.20	2960.7	+51.1
55	3180.0	17.17	3223.8	+43.7
56	3180.1	1.90	3224.1	+44.0
57	3206.8	29.06	3249.0	+42.3
58	3207.1	1.95	3249.1	+42.0
59	3257.7	0.03	3301.3	+43.6
60	3258.8	21.36	3302.1	+43.3

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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-hel1-21, 2026-09-27 22:20:14 → 2026-09-27 23:25:43, 3929 s, peak 4.85 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