acenaphthylene+OCH3 C13H10O

A2_11d7cdeab0 · SMILES COc1ccc2c3c(cccc13)C=C2 · InChIKey LVIUNSKRWITKCI-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

46 infrared-active bands (500–3500 cm⁻¹); the strongest at 1473 cm⁻¹ (6.8 µm), 238 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 — 2026-09-20, ubuntu-32gb-hel1-11
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Through the pipeline

This molecule has a recorded run: see it go through the pipeline, station by station, with its spectrum and certificate.

Request a run

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	77.5	3.29	82.5	+5.0
2	140.8	3.68	153.5	+12.6
3	182.0	0.58	186.7	+4.6
4	203.6	2.21	209.8	+6.2
5	222.5	1.36	227.3	+4.9
6	251.3	0.07	247.0	-4.3
7	318.4	1.23	328.9	+10.5
8	344.3	0.65	345.6	+1.4
9	437.2	2.00	442.2	+5.0
10	449.5	0.17	459.9	+10.3
11	470.1	0.32	477.8	+7.8
12	475.0	3.18	478.2	+3.2
13	534.2	1.48	538.4	+4.2
14	587.3	9.67	593.0	+5.8
15	592.1	0.09	604.6	+12.5
16	654.2	0.37	659.6	+5.4
17	670.0	11.06	675.2	+5.3
18	691.1	4.27	696.5	+5.4
19	695.1	1.57	705.8	+10.7
20	744.7	24.11	756.0	+11.3
21	775.6	3.59	780.4	+4.8
22	787.4	24.90	798.1	+10.7
23	827.5	29.73	845.4	+17.9
24	839.6	5.23	846.1	+6.5
25	847.2	24.29	858.1	+10.9
26	912.5	0.00	943.7	+31.3
27	929.0	2.89	954.7	+25.7
28	939.0	1.23	954.9	+15.9
29	944.0	0.27	969.6	+25.6
30	971.7	0.74	1004.4	+32.6
31	1047.8	0.98	1056.1	+8.3
32	1058.5	7.13	1068.1	+9.6
33	1095.6	56.19	1109.9	+14.3
34	1114.4	18.48	1117.0	+2.6
35	1149.3	11.31	1156.7	+7.4
36	1184.4	0.93	1183.9	-0.4
37	1193.6	30.20	1190.7	-2.8
38	1207.2	16.01	1211.6	+4.4
39	1231.2	2.54	1237.1	+5.9
40	1240.1	4.11	1243.8	+3.8
41	1267.6	122.37	1275.7	+8.1
42	1307.6	149.45	1310.8	+3.2
43	1349.8	49.73	1347.8	-1.9
44	1400.0	0.41	1415.8	+15.8
45	1419.5	9.40	1426.0	+6.5
46	1448.5	3.37	1450.1	+1.6
47	1473.5	237.94	1479.3	+5.8
48	1504.7	10.06	1510.4	+5.7
49	1507.3	19.03	1523.5	+16.2
50	1519.7	5.99	1532.4	+12.7
51	1532.7	60.74	1540.3	+7.5
52	1545.7	35.53	1572.7	+27.1
53	1555.1	52.07	1578.8	+23.7
54	1650.8	4.07	1679.9	+29.1
55	1664.2	31.81	1701.2	+37.0
56	1675.1	14.59	1716.0	+41.0
57	3030.4	66.76	3066.2	+35.8
58	3092.0	38.89	3140.0	+48.0
59	3161.7	23.33	3204.6	+43.0
60	3180.4	9.74	3224.0	+43.6
61	3184.3	16.38	3227.8	+43.5
62	3196.5	27.98	3239.5	+43.1
63	3221.5	12.93	3265.1	+43.7
64	3223.0	2.34	3265.5	+42.5
65	3226.0	18.47	3270.6	+44.7
66	3243.0	23.99	3284.7	+41.8

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 14 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, 2026-09-20 20:52:09 → 2026-09-20 22:03:09, 4260 s, peak 5.11 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