dibenzofuran+Cl C12H7ClO

A2_1c9af68a67 · SMILES Clc1cccc2c1oc1ccccc12 · InChIKey RHRYBWFAHXCUCR-UHFFFAOYSA-N

Cheap level done analytic check agrees

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

57 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	90.0	100.8	+10.8
2	118.5	132.4	+13.8
3	146.6	153.3	+6.8
4	212.9	227.1	+14.2
5	271.1	275.6	+4.6
6	297.3	308.7	+11.4
7	330.0	341.8	+11.8
8	393.2	396.9	+3.6
9	442.0	450.0	+8.0
10	460.5	465.1	+4.6
11	523.4	539.1	+15.7
12	565.6	569.4	+3.8
13	570.8	584.3	+13.4
14	578.8	586.8	+8.0
15	584.6	600.3	+15.8
16	645.0	650.1	+5.1
17	694.4	701.5	+7.1
18	732.9	755.3	+22.4
19	755.1	773.4	+18.2
20	766.0	779.8	+13.7
21	792.2	814.1	+21.9
22	824.2	833.4	+9.2
23	864.6	872.4	+7.8
24	869.6	888.4	+18.8
25	883.9	892.5	+8.6
26	896.6	929.4	+32.8
27	936.2	967.3	+31.1
28	959.2	994.0	+34.8
29	976.1	1008.3	+32.2
30	1039.9	1050.5	+10.6
31	1059.4	1071.6	+12.2
32	1088.0	1096.3	+8.3
33	1138.3	1146.2	+7.9
34	1174.2	1177.6	+3.4
35	1189.1	1186.0	-3.1
36	1216.1	1217.3	+1.2
37	1235.3	1248.8	+13.4
38	1267.3	1277.3	+9.9
39	1296.8	1304.3	+7.5
40	1342.2	1341.4	-0.8
41	1374.1	1343.1	-31.1
42	1397.8	1379.0	-18.8
43	1460.6	1477.0	+16.4
44	1496.3	1509.0	+12.7
45	1518.2	1535.8	+17.6
46	1532.4	1553.1	+20.8
47	1629.0	1665.6	+36.6
48	1644.1	1677.5	+33.4
49	1650.4	1686.1	+35.8
50	1682.7	1728.4	+45.7
51	3190.7	3233.4	+42.7
52	3197.3	3239.8	+42.6
53	3201.3	3243.9	+42.6
54	3211.7	3254.4	+42.7
55	3214.1	3256.3	+42.3
56	3226.0	3268.0	+42.1
57	3227.0	3268.8	+41.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, 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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 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, 2026-09-21 10:01:35 → 2026-09-21 11:01:19, 3583 s, peak 4.66 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest