acenaphthylene+SH C12H8S

A2_6b54d33fe5 · SMILES Sc1ccc2cccc3c2c1C=C3 · InChIKey WOIZTVRTRIULNO-UHFFFAOYSA-N

Cheap level done

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	89.1	102.1	+12.9
2	149.3	200.1	+50.8
3	200.3	209.5	+9.2
4	201.4	224.2	+22.8
5	231.1	248.5	+17.4
6	274.7	289.0	+14.3
7	347.2	350.5	+3.3
8	396.6	408.5	+11.9
9	462.3	465.7	+3.4
10	505.9	512.3	+6.4
11	515.1	525.3	+10.1
12	534.4	539.1	+4.7
13	585.4	598.2	+12.8
14	608.1	615.0	+6.9
15	617.2	620.1	+2.9
16	679.1	685.6	+6.5
17	703.7	714.1	+10.5
18	710.4	714.9	+4.5
19	738.0	746.8	+8.7
20	773.6	788.1	+14.6
21	816.9	831.0	+14.1
22	854.1	866.0	+11.9
23	862.5	870.0	+7.5
24	902.1	914.2	+12.1
25	911.0	940.3	+29.3
26	926.9	955.4	+28.5
27	945.9	974.6	+28.7
28	954.5	986.7	+32.2
29	971.5	1006.6	+35.1
30	1036.4	1050.2	+13.9
31	1058.9	1065.7	+6.8
32	1118.4	1118.8	+0.4
33	1122.7	1133.2	+10.5
34	1157.5	1166.7	+9.3
35	1193.4	1183.4	-10.0
36	1220.1	1222.0	+1.8
37	1257.6	1258.8	+1.2
38	1269.9	1280.4	+10.6
39	1351.2	1345.0	-6.2
40	1366.8	1385.6	+18.7
41	1436.9	1437.3	+0.4
42	1461.8	1470.0	+8.2
43	1473.5	1477.8	+4.3
44	1490.8	1522.4	+31.6
45	1530.2	1554.5	+24.3
46	1552.6	1577.3	+24.7
47	1626.4	1661.2	+34.7
48	1664.0	1697.6	+33.5
49	1669.2	1711.6	+42.3
50	2706.9	2752.1	+45.2
51	3181.5	3224.6	+43.0
52	3183.6	3227.0	+43.4
53	3189.5	3232.7	+43.2
54	3200.9	3243.9	+43.0
55	3205.1	3247.9	+42.8
56	3221.8	3264.8	+43.0
57	3243.7	3286.1	+42.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-11, 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, 2026-10-11 22:15:26 → 2026-10-11 23:48:51, 5602 s, peak 3.93 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest