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	hartrees
Energy at 0K	-513.412936
Energy at 298.15K	-513.418685
HF Energy	-513.412936
Nuclear repulsion energy	149.578715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3072	1.26
2	A₁	2953	2937	14.59
3	A₁	1514	1506	2.94
4	A₁	1414	1406	4.51
5	A₁	1241	1234	110.23
6	A₁	970	964	12.75
7	A₁	654	650	0.88
8	A₁	369	367	0.72
9	A₂	2981	2965	0.00
10	A₂	1494	1486	0.00
11	A₂	940	934	0.00
12	A₂	91	91	0.00
13	B₁	2990	2973	19.48
14	B₁	1517	1509	25.34
15	B₁	1076	1070	1.29
16	B₁	421	419	3.89
17	B₁	149	148	1.71
18	B₂	3087	3070	11.34
19	B₂	2945	2928	0.41
20	B₂	1487	1479	4.26
21	B₂	1399	1391	22.61
22	B₂	1179	1173	18.79
23	B₂	923	918	4.44
24	B₂	372	370	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.283
S2	0.000	0.000	1.415
C3	0.000	1.286	-1.089
C4	0.000	-1.286	-1.089
H5	0.000	2.167	-0.436
H6	0.000	-2.167	-0.436
H7	0.888	1.314	-1.750
H8	-0.888	1.314	-1.750
H9	-0.888	-1.314	-1.750
H10	0.888	-1.314	-1.750

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6977	1.5179	1.5179	2.1723	2.1723	2.1606	2.1606	2.1606	2.1606
S2	1.6977		2.8152	2.8152	2.8496	2.8496	3.5399	3.5399	3.5399	3.5399
C3	1.5179	2.8152		2.5715	1.0972	3.5140	1.1071	1.1071	2.8258	2.8258
C4	1.5179	2.8152	2.5715		3.5140	1.0972	2.8258	2.8258	1.1071	1.1071
H5	2.1723	2.8496	1.0972	3.5140		4.3338	1.8007	1.8007	3.8255	3.8255
H6	2.1723	2.8496	3.5140	1.0972	4.3338		3.8255	3.8255	1.8007	1.8007
H7	2.1606	3.5399	1.1071	2.8258	1.8007	3.8255		1.7766	3.1727	2.6286
H8	2.1606	3.5399	1.1071	2.8258	1.8007	3.8255	1.7766		2.6286	3.1727
H9	2.1606	3.5399	2.8258	1.1071	3.8255	1.8007	3.1727	2.6286		1.7766
H10	2.1606	3.5399	2.8258	1.1071	3.8255	1.8007	2.6286	3.1727	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.317	C1	C3	H7	109.799
C1	C3	H8	109.799	C1	C4	H6	111.317
C1	C4	H9	109.799	C1	C4	H10	109.799
S2	C1	C3	122.106	S2	C1	C4	122.106
C3	C1	C4	115.788	H5	C3	H7	109.549
H5	C3	H8	109.549	H6	C4	H9	109.549
H6	C4	H10	109.549	H7	C3	H8	106.717
H9	C4	H10	106.717

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: BLYP/3-21G

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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Number	Element	Mulliken
1	C	-0.310
2	S	0.118
3	C	-0.536
4	C	-0.536
5	H	0.220
6	H	0.220
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.206

<r²>	119.110
(<r²>)^1/2	10.914

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)