dibenzofuran+SH C12H8OS

A2_bef69ccc81 · SMILES Sc1ccc2oc3ccccc3c2c1 · InChIKey LFWPFFOUNSXUGL-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

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.

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	-41.4	95.1	+136.5
2	81.3	139.5	+58.2
3	126.8	157.6	+30.8
4	151.1	166.7	+15.6
5	202.4	214.2	+11.8
6	297.1	305.8	+8.6
7	302.6	314.6	+12.0
8	340.3	344.2	+3.9
9	367.5	381.5	+14.0
10	431.3	441.0	+9.7
11	451.3	456.9	+5.6
12	479.0	483.2	+4.2
13	536.1	540.1	+4.0
14	573.0	587.6	+14.6
15	596.3	612.9	+16.6
16	615.3	621.4	+6.1
17	639.2	643.0	+3.8
18	705.5	712.8	+7.3
19	731.6	752.4	+20.8
20	759.5	778.6	+19.1
21	770.6	787.0	+16.4
22	789.2	797.4	+8.2
23	823.5	843.3	+19.8
24	865.7	872.7	+7.0
25	868.8	886.8	+18.0
26	875.9	887.6	+11.7
27	881.3	905.0	+23.6
28	934.7	965.4	+30.7
29	934.9	972.0	+37.0
30	947.9	978.5	+30.6
31	974.6	1007.6	+33.0
32	1032.9	1042.2	+9.2
33	1048.9	1054.9	+6.0
34	1097.4	1113.1	+15.7
35	1136.1	1140.9	+4.8
36	1155.7	1159.2	+3.5
37	1185.7	1183.4	-2.2
38	1227.2	1233.5	+6.3
39	1235.3	1249.0	+13.6
40	1281.7	1288.0	+6.3
41	1308.2	1308.6	+0.4
42	1331.8	1323.3	-8.5
43	1359.6	1339.3	-20.3
44	1390.8	1365.7	-25.0
45	1467.1	1481.5	+14.5
46	1489.5	1504.8	+15.3
47	1514.5	1529.5	+15.0
48	1528.5	1548.6	+20.1
49	1630.5	1664.8	+34.3
50	1644.3	1676.1	+31.8
51	1649.6	1686.1	+36.5
52	1683.1	1728.3	+45.1
53	2676.8	2723.4	+46.6
54	3189.4	3232.1	+42.7
55	3199.5	3242.3	+42.8
56	3204.1	3247.0	+42.9
57	3209.2	3252.2	+43.0
58	3212.2	3254.5	+42.3
59	3226.1	3268.1	+42.1
60	3227.1	3269.7	+42.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-14, Asus18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Provenance

Releases: none yet
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: Asus18, 2026-10-14 02:23:46 → 2026-10-14 06:51:28, 16057 s, peak 4.25 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest