dibenzofuran+OH C12H8O2

A2_2b7c0323a9 · SMILES Oc1cccc2c1oc1ccccc12 · InChIKey ZYGJIKIEQYYOKG-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

41 infrared-active bands (500–3500 cm⁻¹); the strongest at 1236 cm⁻¹ (8.1 µm), 123 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)

60 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	99.3	3.12	112.6	+13.3
2	126.2	0.47	136.6	+10.4
3	185.3	3.58	192.8	+7.5
4	239.5	0.42	249.2	+9.7
5	294.0	8.18	307.9	+13.9
6	323.0	2.78	328.8	+5.8
7	330.1	32.97	348.8	+18.6
8	357.1	74.89	420.0	+62.8
9	442.6	2.84	450.0	+7.4
10	447.0	0.28	451.7	+4.7
11	522.5	0.15	528.1	+5.5
12	553.3	0.28	566.8	+13.5
13	568.5	0.10	583.4	+15.0
14	584.5	1.25	589.3	+4.8
15	595.9	6.08	601.4	+5.5
16	601.0	0.39	616.0	+15.0
17	651.6	1.87	656.8	+5.2
18	716.2	2.09	725.1	+8.8
19	718.0	3.98	738.1	+20.1
20	752.0	21.26	768.6	+16.6
21	763.7	82.39	779.5	+15.8
22	775.7	5.71	797.0	+21.3
23	852.6	0.05	862.4	+9.8
24	854.3	1.84	867.3	+13.0
25	859.7	20.76	879.9	+20.1
26	868.3	0.41	889.1	+20.8
27	933.5	1.32	947.3	+13.8
28	939.0	39.60	964.6	+25.6
29	940.2	3.75	975.6	+35.3
30	973.0	0.04	1005.4	+32.4
31	1042.9	2.28	1052.9	+10.0
32	1089.8	18.03	1098.8	+8.9
33	1102.9	70.83	1115.7	+12.8
34	1146.0	3.73	1154.0	+8.0
35	1186.3	14.09	1186.9	+0.6
36	1194.9	21.69	1191.3	-3.6
37	1220.5	54.67	1234.4	+13.8
38	1236.3	123.08	1252.8	+16.4
39	1288.0	20.27	1302.5	+14.5
40	1302.2	21.42	1308.4	+6.2
41	1331.0	118.59	1335.7	+4.7
42	1354.7	36.54	1350.9	-3.7
43	1384.7	28.66	1375.9	-8.8
44	1406.0	0.77	1386.7	-19.3
45	1486.5	3.76	1503.6	+17.1
46	1500.0	62.86	1512.8	+12.7
47	1529.0	8.81	1549.5	+20.5
48	1548.3	35.75	1569.2	+21.0
49	1638.5	29.82	1672.8	+34.3
50	1648.0	25.15	1681.6	+33.5
51	1664.6	16.95	1701.7	+37.1
52	1697.6	22.95	1739.8	+42.2
53	3170.3	14.98	3214.5	+44.2
54	3187.6	0.58	3230.5	+43.0
55	3196.8	14.46	3239.9	+43.1
56	3198.7	5.69	3241.6	+42.9
57	3210.1	26.53	3252.8	+42.7
58	3213.6	21.62	3256.1	+42.5
59	3224.9	8.96	3267.0	+42.1
60	3749.9	54.78	3789.0	+39.1

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 4 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 16:44:30 → 2026-09-21 17:40:48, 3377 s, peak 4.51 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