dibenzofuran+SH C12H8OS

A2_67fde0ce90 · SMILES Sc1cccc2oc3ccccc3c12 · InChIKey OGVXXUMSENKOFI-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	90.4	106.3	+15.9
2	114.1	125.6	+11.5
3	147.8	157.9	+10.1
4	201.9	217.7	+15.8
5	214.1	282.1	+68.0
6	290.6	302.5	+11.9
7	306.2	316.6	+10.4
8	320.7	331.8	+11.1
9	379.3	384.6	+5.4
10	443.7	450.8	+7.1
11	459.2	465.4	+6.2
12	518.2	531.1	+12.9
13	554.4	559.5	+5.1
14	568.4	573.3	+4.9
15	581.0	595.3	+14.3
16	587.5	605.1	+17.6
17	661.1	667.3	+6.3
18	673.4	679.6	+6.2
19	731.6	748.7	+17.1
20	763.0	780.0	+17.0
21	772.4	786.4	+14.0
22	788.4	796.1	+7.8
23	789.5	809.8	+20.3
24	868.0	874.4	+6.4
25	870.9	888.0	+17.1
26	892.8	916.2	+23.4
27	933.3	952.2	+18.9
28	938.5	966.6	+28.1
29	948.4	975.8	+27.3
30	964.0	997.1	+33.1
31	977.2	1008.6	+31.4
32	1021.3	1030.2	+8.9
33	1049.7	1056.8	+7.1
34	1093.1	1100.3	+7.2
35	1136.8	1142.6	+5.8
36	1171.6	1174.2	+2.6
37	1184.8	1185.0	+0.2
38	1209.4	1216.1	+6.7
39	1237.8	1246.9	+9.1
40	1281.6	1284.8	+3.3
41	1286.5	1300.1	+13.5
42	1330.5	1330.6	+0.1
43	1372.3	1341.2	-31.0
44	1399.0	1375.6	-23.3
45	1457.8	1473.8	+15.9
46	1493.0	1505.6	+12.6
47	1515.1	1531.0	+15.9
48	1531.3	1552.7	+21.5
49	1620.9	1658.6	+37.7
50	1639.3	1673.2	+33.9
51	1646.5	1682.0	+35.5
52	1680.7	1724.2	+43.4
53	2665.0	2713.4	+48.3
54	3192.5	3235.3	+42.8
55	3199.0	3241.8	+42.8
56	3207.1	3249.7	+42.7
57	3214.8	3258.0	+43.2
58	3224.6	3266.8	+42.2
59	3229.4	3271.6	+42.2
60	3230.1	3273.4	+43.3

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-03, ubuntu-32gb-hel1-2
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: ubuntu-32gb-hel1-2, 2026-10-03 02:51:18 → 2026-10-03 04:05:46, 4467 s, peak 4.48 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest