dibenzofuran C12H8O

A_20db5837c9 · SMILES c1ccc2c(c1)oc1ccccc12 · InChIKey TXCDCPKCNAJMEE-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	108.0	123.5	+15.5
2	153.7	166.1	+12.4
3	220.1	227.0	+6.9
4	297.2	309.0	+11.8
5	321.0	330.2	+9.2
6	428.7	432.6	+3.9
7	433.8	447.8	+14.1
8	454.4	465.9	+11.5
9	525.0	529.5	+4.5
10	567.6	571.9	+4.3
11	573.9	590.2	+16.4
12	581.6	595.6	+14.0
13	628.7	632.2	+3.5
14	671.9	677.6	+5.8
15	734.6	753.2	+18.6
16	757.3	767.9	+10.6
17	759.6	774.6	+15.0
18	766.8	784.6	+17.8
19	775.2	794.4	+19.2
20	864.8	872.8	+8.0
21	866.8	873.7	+6.9
22	867.6	892.6	+25.0
23	868.5	894.2	+25.7
24	932.9	969.8	+36.9
25	933.2	970.3	+37.0
26	972.2	1006.1	+33.9
27	973.5	1006.9	+33.4
28	1022.3	1031.8	+9.4
29	1043.0	1054.0	+10.9
30	1049.5	1058.5	+9.0
31	1129.6	1137.9	+8.4
32	1142.8	1151.0	+8.2
33	1181.6	1179.4	-2.2
34	1189.7	1187.9	-1.8
35	1227.4	1233.5	+6.1
36	1233.2	1248.5	+15.3
37	1280.5	1289.5	+9.0
38	1317.6	1323.5	+5.9
39	1345.5	1346.3	+0.8
40	1376.5	1347.2	-29.3
41	1401.9	1380.9	-21.1
42	1488.8	1504.1	+15.3
43	1501.9	1512.9	+11.0
44	1518.8	1534.5	+15.7
45	1536.4	1557.4	+21.0
46	1637.5	1671.5	+34.0
47	1647.2	1679.3	+32.1
48	1655.4	1690.1	+34.8
49	1686.4	1730.9	+44.5
50	3187.8	3230.8	+43.0
51	3188.7	3231.3	+42.6
52	3197.9	3241.0	+43.1
53	3199.6	3241.9	+42.3
54	3209.3	3252.9	+43.6
55	3210.3	3253.1	+42.7
56	3223.5	3266.2	+42.8
57	3224.9	3267.4	+42.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-18, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-18 08:20:03 → 2026-09-18 09:05:39, 2735 s, peak 4.04 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest