dibenzofuran+CF3 C13H7F3O

A2_0e07e41776 · SMILES FC(F)(F)c1ccc2c(c1)oc1ccccc12 · InChIKey HXKBQRPHBSMAAS-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

36 infrared-active bands (500–3500 cm⁻¹); the strongest at 1351 cm⁻¹ (7.4 µm), 467 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	29.5	0.11	62.1	+32.6
2	56.3	0.01	70.9	+14.6
3	126.8	0.15	134.2	+7.4
4	137.0	0.95	146.7	+9.7
5	164.2	0.17	176.3	+12.1
6	227.8	0.97	230.9	+3.1
7	272.2	3.66	276.3	+4.1
8	285.2	0.32	294.6	+9.4
9	319.0	0.15	329.6	+10.5
10	389.2	1.63	398.0	+8.8
11	397.2	2.00	402.1	+4.9
12	449.4	1.61	460.4	+11.0
13	457.3	0.39	464.5	+7.3
14	487.1	9.53	490.6	+3.4
15	527.0	0.25	532.8	+5.9
16	536.0	0.88	544.0	+8.0
17	573.8	0.36	577.6	+3.9
18	576.1	0.44	590.4	+14.3
19	587.2	0.32	592.5	+5.3
20	646.5	0.47	650.3	+3.9
21	675.8	4.96	689.0	+13.3
22	689.8	10.11	695.0	+5.2
23	735.5	6.88	751.3	+15.8
24	745.5	11.66	754.6	+9.1
25	761.3	23.28	780.1	+18.8
26	772.4	31.20	782.8	+10.4
27	776.5	5.06	791.4	+14.8
28	838.1	22.18	854.6	+16.4
29	866.2	12.17	875.3	+9.2
30	869.9	0.45	890.5	+20.6
31	897.7	21.34	920.5	+22.8
32	925.4	78.07	933.5	+8.1
33	937.3	1.18	969.0	+31.7
34	950.3	0.05	979.9	+29.6
35	977.5	0.05	1009.6	+32.2
36	1022.7	0.35	1031.3	+8.6
37	1045.6	6.99	1052.4	+6.7
38	1078.7	64.74	1087.0	+8.4
39	1134.5	15.65	1140.3	+5.7
40	1161.5	20.74	1164.5	+3.0
41	1184.2	249.11	1183.7	-0.5
42	1187.7	17.02	1209.3	+21.6
43	1211.5	164.51	1223.1	+11.6
44	1222.1	5.45	1235.5	+13.4
45	1228.8	23.24	1244.0	+15.2
46	1258.5	175.01	1265.6	+7.1
47	1304.3	11.29	1306.6	+2.3
48	1340.9	17.12	1337.4	-3.4
49	1351.1	467.14	1351.7	+0.5
50	1381.5	13.34	1372.4	-9.1
51	1399.3	0.08	1389.4	-9.9
52	1473.7	67.15	1488.5	+14.8
53	1503.4	50.24	1517.6	+14.2
54	1513.2	5.22	1528.4	+15.1
55	1548.8	3.76	1571.4	+22.6
56	1632.6	5.75	1666.9	+34.3
57	1644.7	0.07	1677.1	+32.4
58	1661.0	0.80	1696.4	+35.5
59	1688.4	11.91	1735.2	+46.8
60	3191.0	0.34	3233.7	+42.6
61	3201.4	6.43	3243.8	+42.4
62	3203.3	6.73	3245.4	+42.1
63	3213.6	23.59	3255.9	+42.3
64	3224.6	8.85	3268.0	+43.4
65	3227.1	6.65	3268.5	+41.4
66	3245.2	0.01	3287.1	+41.9

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 13 cm⁻¹; wb97x max |Δω| 3 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 13:21:24 → 2026-09-20 14:59:07, 5862 s, peak 6.1 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