acenaphthylene+COOH C13H8O2

A2_362fc56435 · SMILES O=C(O)c1cc2c3c(cccc3c1)C=C2 · InChIKey JBYFMXIHWGJTMH-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 1187 cm⁻¹ (8.4 µm), 363 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 — 2026-09-22, 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	61.4	1.04	95.6	+34.2
2	88.6	0.33	103.2	+14.6
3	165.9	1.41	176.8	+10.8
4	195.8	1.46	211.2	+15.4
5	232.1	2.32	238.6	+6.5
6	254.2	1.19	263.3	+9.1
7	326.1	2.20	329.1	+3.0
8	379.9	0.85	386.3	+6.4
9	380.5	0.40	394.5	+14.0
10	466.3	1.31	470.4	+4.1
11	475.1	3.89	489.0	+13.9
12	527.4	5.43	531.6	+4.2
13	563.9	29.30	572.9	+9.0
14	567.6	9.07	585.2	+17.5
15	588.7	36.68	594.8	+6.1
16	616.6	5.11	621.3	+4.7
17	637.8	63.84	668.8	+31.0
18	666.2	47.22	676.3	+10.2
19	679.2	2.41	688.8	+9.5
20	703.7	3.77	708.2	+4.5
21	748.3	14.16	761.2	+12.9
22	768.8	3.02	773.7	+4.9
23	770.2	23.49	786.4	+16.2
24	789.6	53.20	805.0	+15.4
25	847.1	15.82	858.2	+11.1
26	861.7	1.24	867.9	+6.2
27	918.0	10.36	940.3	+22.3
28	923.8	4.72	945.0	+21.1
29	933.6	2.57	954.0	+20.4
30	938.0	0.26	966.8	+28.8
31	955.2	8.99	986.6	+31.4
32	976.5	2.14	1008.7	+32.1
33	1048.2	1.53	1055.5	+7.3
34	1054.7	5.76	1065.3	+10.5
35	1086.2	7.28	1093.5	+7.3
36	1119.2	4.23	1122.8	+3.6
37	1128.0	38.31	1139.7	+11.7
38	1186.7	362.86	1186.3	-0.4
39	1203.2	51.97	1217.8	+14.6
40	1235.5	4.22	1241.2	+5.7
41	1257.6	9.98	1256.1	-1.6
42	1284.7	1.31	1296.3	+11.7
43	1349.9	3.26	1345.2	-4.7
44	1385.3	17.14	1402.6	+17.3
45	1392.1	84.13	1409.2	+17.1
46	1417.8	8.61	1425.9	+8.2
47	1460.1	80.26	1469.1	+9.0
48	1482.3	23.17	1494.1	+11.7
49	1504.7	10.48	1524.4	+19.8
50	1518.8	3.04	1551.7	+32.9
51	1562.8	5.70	1587.8	+25.0
52	1654.4	3.21	1684.8	+30.4
53	1661.2	1.19	1697.7	+36.5
54	1676.0	26.86	1719.6	+43.6
55	1815.4	352.82	1850.0	+34.6
56	3183.9	1.02	3226.9	+42.9
57	3192.7	15.17	3235.6	+42.9
58	3206.3	32.52	3248.9	+42.7
59	3222.9	1.67	3265.9	+43.0
60	3225.0	0.59	3268.4	+43.3
61	3229.2	1.35	3270.7	+41.5
62	3248.7	17.45	3290.5	+41.8
63	3699.8	84.53	3739.7	+39.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 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, 2026-09-22 02:03:10 → 2026-09-22 03:11:16, 4086 s, peak 5.08 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