dibenzofuran+SH C12H8OS

A2_ea7c780641 · SMILES Sc1cccc2c1oc1ccccc12 · InChIKey PDRFPOLGLQXCRD-UHFFFAOYSA-N

Cheap level done

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	87.1	99.5	+12.3
2	92.6	131.9	+39.3
3	119.2	152.9	+33.8
4	147.0	213.0	+65.9
5	212.2	247.1	+34.9
6	265.9	271.3	+5.4
7	296.1	307.7	+11.7
8	331.2	342.7	+11.5
9	385.6	391.6	+6.0
10	441.5	449.5	+7.9
11	450.3	455.4	+5.1
12	523.5	538.1	+14.7
13	563.0	567.2	+4.2
14	569.0	584.5	+15.5
15	581.0	586.5	+5.5
16	586.1	601.2	+15.1
17	644.4	649.2	+4.8
18	694.6	702.2	+7.6
19	734.9	756.1	+21.2
20	755.1	773.4	+18.3
21	765.4	779.6	+14.3
22	792.6	813.4	+20.8
23	819.3	829.4	+10.1
24	862.1	869.5	+7.4
25	868.7	887.5	+18.9
26	881.1	890.0	+8.9
27	888.0	922.0	+33.9
28	934.4	966.2	+31.8
29	947.9	966.8	+18.9
30	957.7	992.1	+34.4
31	974.6	1007.2	+32.6
32	1041.1	1052.2	+11.1
33	1062.8	1076.0	+13.1
34	1097.6	1107.3	+9.7
35	1139.1	1148.0	+9.0
36	1178.0	1181.5	+3.6
37	1189.8	1187.8	-2.0
38	1214.5	1218.6	+4.0
39	1234.0	1248.3	+14.3
40	1270.3	1280.7	+10.3
41	1298.3	1306.9	+8.6
42	1343.2	1340.1	-3.0
43	1372.9	1344.1	-28.8
44	1400.2	1379.8	-20.5
45	1456.2	1474.0	+17.8
46	1496.6	1509.3	+12.7
47	1517.7	1535.5	+17.8
48	1533.0	1553.2	+20.3
49	1631.6	1667.9	+36.3
50	1644.3	1678.0	+33.7
51	1648.6	1684.5	+36.0
52	1680.7	1725.2	+44.6
53	2706.9	2750.6	+43.6
54	3189.8	3232.6	+42.9
55	3190.6	3234.0	+43.4
56	3199.6	3242.5	+42.9
57	3202.5	3245.4	+42.9
58	3211.5	3254.0	+42.5
59	3214.9	3257.6	+42.6
60	3224.9	3267.3	+42.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-15, 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 20:13:51 → 2026-10-15 00:44:40, 16247 s, peak 4.28 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest