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	hartrees
Energy at 0K	-515.069981
Energy at 298.15K	-515.075964
HF Energy	-514.593847
Nuclear repulsion energy	153.126183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3029	3.50
2	A₁	3142	2909	18.68
3	A₁	1583	1466	0.00
4	A₁	1497	1386	6.87
5	A₁	1395	1291	122.37
6	A₁	1083	1002	3.42
7	A₁	746	690	0.94
8	A₁	392	363	0.56
9	A₂	3195	2958	0.00
10	A₂	1555	1439	0.00
11	A₂	979	907	0.00
12	A₂	95	88	0.00
13	B₁	3202	2964	22.87
14	B₁	1576	1459	23.05
15	B₁	1144	1059	0.03
16	B₁	466	431	1.61
17	B₁	166	154	0.50
18	B₂	3270	3028	8.66
19	B₂	3134	2901	2.55
20	B₂	1553	1438	5.89
21	B₂	1488	1377	16.76
22	B₂	1289	1193	6.61
23	B₂	992	919	0.32
24	B₂	408	377	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.248
S2	0.000	0.000	1.371
C3	0.000	1.265	-1.062
C4	0.000	-1.265	-1.062
H5	0.000	2.146	-0.429
H6	0.000	-2.146	-0.429
H7	0.878	1.287	-1.712
H8	-0.878	1.287	-1.712
H9	-0.878	-1.287	-1.712
H10	0.878	-1.287	-1.712

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6196	1.5039	1.5039	2.1540	2.1540	2.1376	2.1376	2.1376	2.1376
S2	1.6196		2.7425	2.7425	2.8014	2.8014	3.4546	3.4546	3.4546	3.4546
C3	1.5039	2.7425		2.5294	1.0856	3.4694	1.0926	1.0926	2.7755	2.7755
C4	1.5039	2.7425	2.5294		3.4694	1.0856	2.7755	2.7755	1.0926	1.0926
H5	2.1540	2.8014	1.0856	3.4694		4.2928	1.7767	1.7767	3.7689	3.7689
H6	2.1540	2.8014	3.4694	1.0856	4.2928		3.7689	3.7689	1.7767	1.7767
H7	2.1376	3.4546	1.0926	2.7755	1.7767	3.7689		1.7558	3.1155	2.5736
H8	2.1376	3.4546	1.0926	2.7755	1.7767	3.7689	1.7558		2.5736	3.1155
H9	2.1376	3.4546	2.7755	1.0926	3.7689	1.7767	3.1155	2.5736		1.7558
H10	2.1376	3.4546	2.7755	1.0926	3.7689	1.7767	2.5736	3.1155	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.548	C1	C3	H7	109.812
C1	C3	H8	109.812	C1	C4	H6	111.548
C1	C4	H9	109.812	C1	C4	H10	109.812
S2	C1	C3	122.762	S2	C1	C4	122.762
C3	C1	C4	114.476	H5	C3	H7	109.309
H5	C3	H8	109.309	H6	C4	H9	109.309
H6	C4	H10	109.309	H7	C3	H8	106.936
H9	C4	H10	106.936

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CISD/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)