acenaphthylene+CONH2 C13H9NO

A2_0c7ac2371d · SMILES NC(=O)c1cc2c3c(cccc3c1)C=C2 · InChIKey DBTCOKKAACYIGC-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

45 infrared-active bands (500–3500 cm⁻¹); the strongest at 1785 cm⁻¹ (5.6 µm), 252 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

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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	60.4	8.34	88.6	+28.2
2	87.1	1.17	102.4	+15.3
3	164.0	4.85	173.9	+10.0
4	194.8	1.88	204.4	+9.6
5	232.0	1.78	239.2	+7.2
6	252.8	4.62	262.1	+9.3
7	318.4	0.36	323.0	+4.6
8	375.4	1.93	385.6	+10.2
9	390.8	1.12	400.7	+9.9
10	433.9	167.19	448.0	+14.1
11	462.1	12.05	469.0	+6.9
12	470.7	12.35	480.1	+9.4
13	524.4	2.02	531.4	+7.1
14	542.6	9.41	550.2	+7.5
15	557.9	51.53	568.8	+10.9
16	592.6	13.61	599.4	+6.8
17	617.3	12.67	623.9	+6.6
18	620.2	0.36	629.3	+9.0
19	648.0	32.31	657.6	+9.6
20	681.0	1.75	688.4	+7.4
21	704.0	1.38	708.3	+4.3
22	745.5	19.68	759.6	+14.2
23	765.0	2.50	770.1	+5.1
24	774.2	16.37	788.4	+14.2
25	789.9	42.87	803.6	+13.6
26	846.2	14.38	857.3	+11.1
27	860.9	3.15	866.4	+5.5
28	913.7	8.29	937.9	+24.3
29	923.1	14.59	940.6	+17.5
30	928.9	0.42	947.2	+18.3
31	935.0	0.67	962.9	+27.9
32	946.8	3.77	974.1	+27.3
33	977.6	2.20	1008.9	+31.3
34	1047.0	2.78	1055.3	+8.2
35	1055.0	0.31	1065.9	+10.9
36	1088.9	2.31	1097.8	+8.9
37	1107.5	7.61	1122.5	+15.0
38	1119.7	13.31	1127.0	+7.3
39	1138.0	6.77	1148.5	+10.5
40	1201.0	5.64	1192.0	-9.0
41	1241.3	0.37	1238.1	-3.1
42	1247.2	35.23	1246.5	-0.6
43	1282.5	19.30	1292.8	+10.3
44	1346.6	33.20	1339.5	-7.0
45	1364.0	172.38	1384.6	+20.6
46	1390.9	10.98	1410.3	+19.4
47	1416.0	34.87	1428.3	+12.2
48	1455.7	35.97	1462.2	+6.6
49	1478.2	40.16	1489.7	+11.5
50	1504.5	5.49	1523.5	+19.1
51	1519.6	27.36	1552.7	+33.1
52	1560.7	9.36	1586.5	+25.8
53	1646.4	159.45	1664.7	+18.3
54	1653.8	28.32	1683.6	+29.8
55	1658.8	7.00	1696.8	+38.0
56	1674.4	15.09	1718.5	+44.1
57	1785.1	251.51	1816.1	+31.1
58	3184.0	1.80	3226.9	+42.8
59	3193.4	14.43	3236.3	+43.0
60	3193.4	12.31	3238.6	+45.1
61	3207.2	31.46	3250.0	+42.8
62	3218.0	0.64	3261.1	+43.0
63	3226.9	1.49	3268.8	+41.9
64	3247.5	19.41	3289.1	+41.6
65	3574.6	38.22	3623.3	+48.7
66	3691.9	25.91	3741.1	+49.2

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 6 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 10:28:30 → 2026-09-20 11:55:05, 5194 s, peak 5.67 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