dibenzofuran+CHO C13H8O2

A2_37cf4a0e50 · SMILES O=Cc1ccc2c(c1)oc1ccccc12 · InChIKey KNGNDRNAPDAOJU-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

40 infrared-active bands (500–3500 cm⁻¹); the strongest at 1795 cm⁻¹ (5.6 µm), 325 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-hel1-11
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)

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	63.0	0.28	76.8	+13.8
2	122.3	5.70	143.7	+21.4
3	147.1	3.70	156.7	+9.6
4	173.7	1.87	188.9	+15.2
5	220.8	1.39	238.0	+17.2
6	232.4	3.00	242.6	+10.3
7	323.3	0.35	334.9	+11.6
8	351.6	0.88	362.2	+10.6
9	389.9	5.18	394.7	+4.8
10	444.6	5.95	452.7	+8.1
11	457.3	0.13	461.8	+4.5
12	497.7	6.50	502.0	+4.3
13	540.5	0.03	543.8	+3.3
14	574.4	0.42	579.2	+4.7
15	575.1	0.40	589.0	+13.8
16	610.9	1.75	625.2	+14.3
17	649.2	2.32	654.7	+5.5
18	672.1	16.32	678.7	+6.6
19	733.5	3.84	752.6	+19.1
20	759.6	17.14	765.5	+5.8
21	760.9	15.91	779.2	+18.3
22	771.8	43.93	788.5	+16.7
23	801.9	54.25	810.4	+8.5
24	830.1	22.92	845.8	+15.7
25	866.9	12.91	875.0	+8.1
26	870.4	0.89	889.8	+19.4
27	915.2	13.26	927.7	+12.5
28	938.6	1.08	968.6	+30.0
29	949.3	0.10	977.4	+28.2
30	978.1	0.92	985.8	+7.7
31	978.5	1.12	1009.6	+31.2
32	1022.2	0.64	1030.8	+8.6
33	1028.6	0.24	1053.1	+24.5
34	1045.3	3.12	1054.0	+8.6
35	1134.7	18.90	1142.2	+7.4
36	1148.3	15.30	1158.3	+10.0
37	1163.8	10.70	1170.7	+6.8
38	1187.1	2.24	1185.9	-1.2
39	1227.0	4.61	1228.4	+1.4
40	1239.6	202.47	1254.6	+15.0
41	1282.5	50.89	1292.4	+9.9
42	1301.6	5.88	1306.5	+4.9
43	1344.7	37.19	1339.9	-4.8
44	1381.5	30.62	1352.3	-29.2
45	1400.5	17.83	1385.0	-15.5
46	1446.7	21.79	1451.2	+4.5
47	1472.6	68.24	1486.9	+14.3
48	1503.6	16.74	1516.2	+12.6
49	1508.6	54.84	1526.0	+17.4
50	1538.2	7.25	1562.6	+24.4
51	1623.7	3.86	1657.0	+33.3
52	1641.9	1.90	1675.3	+33.3
53	1655.4	11.18	1691.3	+36.0
54	1683.7	65.52	1730.3	+46.6
55	1795.0	325.06	1830.1	+35.2
56	2911.6	170.99	2962.7	+51.0
57	3185.4	7.96	3228.3	+42.9
58	3191.8	0.26	3234.3	+42.5
59	3201.2	6.78	3243.8	+42.5
60	3207.8	12.58	3251.0	+43.3
61	3213.9	25.96	3256.0	+42.1
62	3227.9	8.27	3269.4	+41.5
63	3237.2	1.41	3279.1	+41.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-11, 2026-09-22 12:09:54 → 2026-09-22 13:21:43, 4308 s, peak 5.11 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