acenaphthylene+OCH3 C13H10O

A2_1767c744aa · SMILES COc1ccc2cccc3c2c1C=C3 · InChIKey IEWLPZKDKGTOIJ-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

43 infrared-active bands (500–3500 cm⁻¹); the strongest at 1309 cm⁻¹ (7.6 µm), 398 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 — 2026-09-21, ubuntu-32gb-hel1-11
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)

66 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	66.4	3.54	88.3	+21.9
2	132.4	1.38	151.0	+18.6
3	191.7	2.00	202.9	+11.2
4	200.1	1.86	207.5	+7.4
5	230.6	2.84	233.2	+2.6
6	246.6	0.33	263.3	+16.7
7	305.5	1.09	318.0	+12.5
8	351.7	0.97	356.0	+4.3
9	410.6	0.06	423.9	+13.3
10	419.6	3.00	425.1	+5.4
11	480.6	1.61	483.8	+3.3
12	528.8	5.41	532.4	+3.6
13	538.8	0.00	551.6	+12.8
14	596.6	0.02	607.4	+10.8
15	601.0	7.28	608.9	+7.8
16	614.6	0.34	617.0	+2.4
17	676.6	6.88	683.8	+7.2
18	684.3	0.23	686.8	+2.5
19	710.0	2.23	725.1	+15.1
20	725.9	1.76	729.2	+3.3
21	743.1	38.25	747.9	+4.8
22	769.6	3.39	786.3	+16.7
23	815.2	19.81	832.8	+17.6
24	845.4	39.47	858.9	+13.6
25	871.4	6.08	878.5	+7.1
26	917.0	0.44	945.8	+28.8
27	923.3	1.02	956.9	+33.6
28	939.5	0.01	965.5	+26.0
29	958.6	5.45	975.3	+16.7
30	966.3	1.11	1002.5	+36.2
31	1037.2	4.64	1049.2	+12.0
32	1058.8	3.66	1067.0	+8.3
33	1101.7	31.02	1107.9	+6.2
34	1116.2	29.07	1125.9	+9.7
35	1142.7	32.00	1154.8	+12.1
36	1181.6	0.78	1176.8	-4.8
37	1191.5	29.33	1188.6	-2.9
38	1208.1	26.97	1213.0	+4.9
39	1218.8	19.80	1221.8	+2.9
40	1260.5	22.75	1262.2	+1.7
41	1265.4	16.13	1277.1	+11.7
42	1309.3	397.64	1316.6	+7.3
43	1348.7	30.47	1350.4	+1.7
44	1383.5	20.62	1402.7	+19.2
45	1437.0	16.99	1436.8	-0.2
46	1466.8	34.32	1473.7	+6.8
47	1477.9	54.61	1484.8	+6.9
48	1496.5	3.67	1508.2	+11.7
49	1506.0	13.63	1531.0	+25.0
50	1523.1	5.62	1535.1	+12.0
51	1532.3	65.39	1542.0	+9.7
52	1543.9	35.36	1564.4	+20.6
53	1547.9	25.46	1573.8	+25.9
54	1646.2	41.87	1679.8	+33.6
55	1663.9	8.98	1697.0	+33.0
56	1676.7	120.64	1717.8	+41.1
57	3032.3	73.90	3067.6	+35.3
58	3094.5	39.59	3142.3	+47.8
59	3160.2	25.58	3203.3	+43.2
60	3177.9	0.52	3221.5	+43.6
61	3185.0	1.36	3229.1	+44.1
62	3186.8	29.73	3230.0	+43.2
63	3201.7	41.38	3244.8	+43.1
64	3224.5	18.39	3269.4	+44.9
65	3229.7	4.34	3271.7	+42.0
66	3254.7	15.03	3296.9	+42.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 8 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-11, 2026-09-21 02:14:37 → 2026-09-21 03:26:29, 4311 s, peak 5.09 GB, deck 97ed2d67c66b
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