benzene+CH3+SH C7H8S

B_2f618c033e · SMILES Cc1cccc(S)c1 · InChIKey WRXOZRLZDJAYDR-UHFFFAOYSA-N

Cheap level done

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

42 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	33.2	8.2	-25.0
2	93.9	188.4	+94.5
3	179.0	218.3	+39.3
4	212.7	231.3	+18.6
5	224.5	240.2	+15.6
6	375.1	381.2	+6.1
7	413.0	417.9	+4.9
8	440.7	452.3	+11.6
9	525.8	532.0	+6.2
10	537.9	551.5	+13.6
11	695.1	702.4	+7.3
12	701.2	714.8	+13.6
13	787.5	803.1	+15.6
14	866.8	880.5	+13.7
15	874.3	893.1	+18.8
16	896.0	921.0	+25.0
17	941.3	965.7	+24.5
18	973.7	1005.1	+31.4
19	1014.0	1022.3	+8.3
20	1025.0	1026.6	+1.6
21	1074.6	1082.6	+8.1
22	1121.7	1130.6	+8.9
23	1141.8	1150.2	+8.4
24	1208.7	1203.0	-5.6
25	1243.7	1259.5	+15.8
26	1331.2	1299.6	-31.6
27	1359.3	1351.5	-7.8
28	1442.5	1452.6	+10.1
29	1466.6	1481.3	+14.7
30	1518.6	1521.9	+3.3
31	1522.3	1531.2	+8.9
32	1531.7	1544.4	+12.6
33	1636.1	1671.2	+35.0
34	1652.9	1691.2	+38.3
35	2694.2	2739.0	+44.8
36	3042.3	3078.2	+35.9
37	3099.9	3148.9	+49.1
38	3125.8	3173.4	+47.6
39	3176.5	3221.4	+44.9
40	3180.8	3224.3	+43.4
41	3192.4	3235.9	+43.6
42	3206.0	3249.0	+43.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-06, 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: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-2, 2026-10-06 01:42:00 → 2026-10-06 02:02:24, 1224 s, peak 2.12 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest