acenaphthylene+OCH3 C13H10O

A2_202963092d · SMILES COc1cc2c3c(cccc3c1)C=C2 · InChIKey PSZDYOWNOAVNIC-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

44 infrared-active bands (500–3500 cm⁻¹); the strongest at 1324 cm⁻¹ (7.6 µm), 243 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-hel1-10
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	62.1	4.29	92.0	+29.9
2	129.8	0.14	148.1	+18.3
3	190.5	1.75	199.4	+8.9
4	209.7	1.96	215.2	+5.5
5	230.8	2.61	235.4	+4.6
6	254.6	0.08	273.0	+18.4
7	307.1	2.46	318.9	+11.8
8	347.9	1.48	351.6	+3.7
9	391.0	0.28	403.3	+12.3
10	447.0	0.20	451.8	+4.8
11	467.4	2.90	472.0	+4.5
12	515.4	0.14	525.8	+10.4
13	533.2	3.64	538.7	+5.5
14	569.6	1.14	574.7	+5.1
15	618.5	0.01	622.5	+4.0
16	626.3	9.81	631.5	+5.2
17	632.4	0.00	646.3	+13.9
18	682.0	0.23	689.6	+7.6
19	706.4	0.62	709.8	+3.4
20	737.9	25.53	747.7	+9.8
21	780.3	13.94	791.1	+10.9
22	788.8	6.66	793.9	+5.1
23	833.8	3.56	843.4	+9.6
24	862.4	4.03	868.2	+5.7
25	870.9	52.77	891.1	+20.2
26	881.5	13.73	898.1	+16.7
27	913.8	1.81	945.6	+31.8
28	928.5	0.02	958.4	+29.9
29	947.4	6.60	963.7	+16.2
30	969.6	1.23	1002.4	+32.8
31	1042.9	13.41	1054.3	+11.3
32	1052.8	0.53	1063.1	+10.4
33	1071.9	5.22	1083.5	+11.5
34	1114.5	30.65	1121.1	+6.6
35	1118.1	9.48	1126.9	+8.9
36	1183.7	0.70	1182.2	-1.5
37	1193.8	107.68	1192.9	-0.8
38	1199.2	7.93	1204.0	+4.8
39	1221.1	7.45	1221.1	-0.1
40	1240.9	0.62	1246.2	+5.2
41	1264.1	62.98	1268.4	+4.2
42	1324.2	242.95	1322.5	-1.7
43	1347.4	12.43	1350.1	+2.7
44	1398.3	2.56	1415.6	+17.3
45	1414.7	6.69	1422.6	+8.0
46	1454.1	41.69	1463.8	+9.8
47	1471.0	42.26	1476.4	+5.4
48	1506.3	36.51	1519.0	+12.7
49	1511.8	4.74	1528.6	+16.8
50	1522.7	5.12	1532.3	+9.7
51	1525.6	66.85	1545.5	+19.8
52	1535.8	25.19	1557.1	+21.4
53	1561.8	31.85	1586.6	+24.9
54	1650.1	28.69	1685.7	+35.6
55	1664.5	15.37	1695.4	+30.9
56	1678.4	30.97	1718.8	+40.4
57	3021.9	65.03	3058.6	+36.8
58	3080.3	46.09	3128.6	+48.3
59	3154.0	31.50	3197.2	+43.2
60	3179.5	0.51	3222.9	+43.4
61	3190.0	18.96	3233.3	+43.3
62	3203.6	38.20	3246.9	+43.4
63	3209.8	7.07	3252.9	+43.2
64	3219.6	10.60	3265.2	+45.6
65	3224.2	2.79	3266.4	+42.2
66	3245.1	21.75	3287.1	+41.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 9 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-hel1-10, 2026-09-21 00:45:51 → 2026-09-21 01:54:21, 4109 s, peak 5.02 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