acenaphthylene+COOH C13H8O2

A2_2bb0e5721b · SMILES O=C(O)C1=Cc2cccc3cccc1c23 · InChIKey GWVVKIJYUUCIDQ-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

42 infrared-active bands (500–3500 cm⁻¹); the strongest at 1812 cm⁻¹ (5.5 µm), 373 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-hel1-12
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)

63 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	63.3	1.37	97.4	+34.1
2	94.2	0.34	108.3	+14.1
3	147.1	0.12	158.3	+11.2
4	170.8	3.09	185.1	+14.3
5	223.6	0.81	233.0	+9.4
6	280.9	0.68	284.6	+3.7
7	330.4	2.90	334.1	+3.7
8	367.6	2.19	376.3	+8.7
9	391.7	1.56	405.1	+13.4
10	449.1	2.63	454.2	+5.0
11	467.1	0.17	477.7	+10.6
12	525.7	0.28	529.9	+4.2
13	566.2	15.37	570.5	+4.3
14	568.7	22.45	586.4	+17.8
15	597.9	19.21	602.3	+4.5
16	608.5	41.46	624.3	+15.8
17	641.5	16.34	662.4	+20.9
18	662.0	45.57	672.2	+10.2
19	682.0	9.20	693.8	+11.7
20	705.4	1.57	709.0	+3.6
21	759.6	63.33	777.7	+18.1
22	774.7	2.55	789.3	+14.5
23	789.3	2.50	797.4	+8.2
24	793.2	30.17	806.9	+13.6
25	821.2	0.40	825.3	+4.1
26	848.7	26.30	863.1	+14.4
27	904.6	9.94	922.9	+18.3
28	934.4	0.55	960.0	+25.7
29	942.5	2.77	969.0	+26.5
30	961.5	6.00	970.8	+9.3
31	974.3	0.30	1008.3	+34.0
32	984.8	1.58	1017.4	+32.6
33	1047.1	3.65	1048.7	+1.5
34	1070.0	19.94	1078.9	+8.9
35	1078.6	40.10	1092.7	+14.1
36	1125.6	50.99	1129.6	+4.0
37	1179.8	60.80	1170.6	-9.2
38	1195.2	261.39	1214.5	+19.3
39	1216.6	27.82	1222.2	+5.6
40	1229.3	4.31	1236.3	+7.0
41	1258.2	16.16	1261.4	+3.2
42	1293.2	8.08	1308.0	+14.8
43	1320.6	18.29	1326.0	+5.4
44	1383.4	49.65	1403.0	+19.5
45	1397.1	6.06	1418.6	+21.5
46	1427.8	13.44	1422.7	-5.2
47	1468.5	25.92	1474.5	+6.0
48	1472.1	69.02	1479.1	+7.0
49	1506.8	11.70	1533.4	+26.6
50	1534.9	8.22	1563.8	+28.9
51	1576.5	185.97	1605.8	+29.3
52	1645.1	6.20	1674.5	+29.4
53	1661.7	1.21	1696.8	+35.1
54	1673.3	6.41	1714.9	+41.7
55	1812.4	373.12	1847.6	+35.2
56	3183.6	0.52	3226.6	+43.0
57	3185.2	2.79	3228.2	+42.9
58	3193.4	12.48	3236.1	+42.7
59	3202.0	30.54	3244.5	+42.5
60	3207.3	31.71	3249.4	+42.2
61	3228.2	6.74	3270.6	+42.4
62	3254.9	0.51	3296.0	+41.1
63	3692.9	79.13	3733.3	+40.3

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-hel1-12, 2026-09-21 17:57:29 → 2026-09-21 19:05:58, 4109 s, peak 5.1 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