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	hartrees
Energy at 0K	-516.013541
Energy at 298.15K	-516.019415
HF Energy	-516.013541
Nuclear repulsion energy	152.827824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3045	1.32
2	A₁	3061	2915	15.71
3	A₁	1505	1433	0.10
4	A₁	1406	1338	12.76
5	A₁	1319	1256	140.94
6	A₁	1033	984	4.10
7	A₁	726	691	0.65
8	A₁	384	366	0.27
9	A₂	3117	2968	0.00
10	A₂	1478	1408	0.00
11	A₂	915	871	0.00
12	A₂	85	81	0.00
13	B₁	3123	2974	14.13
14	B₁	1502	1430	26.84
15	B₁	1075	1024	0.84
16	B₁	445	424	2.29
17	B₁	171	163	0.83
18	B₂	3197	3044	7.37
19	B₂	3055	2909	2.02
20	B₂	1468	1398	8.93
21	B₂	1399	1332	24.26
22	B₂	1233	1174	6.82
23	B₂	942	897	0.81
24	B₂	388	370	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.249
S2	0.000	0.000	1.375
C3	0.000	1.265	-1.064
C4	0.000	-1.265	-1.064
H5	0.000	2.151	-0.431
H6	0.000	-2.151	-0.431
H7	0.880	1.282	-1.718
H8	-0.880	1.282	-1.718
H9	-0.880	-1.282	-1.718
H10	0.880	-1.282	-1.718

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6245	1.5048	1.5048	2.1588	2.1588	2.1389	2.1389	2.1389	2.1389
S2	1.6245		2.7479	2.7479	2.8087	2.8087	3.4620	3.4620	3.4620	3.4620
C3	1.5048	2.7479		2.5302	1.0892	3.4745	1.0966	1.0966	2.7731	2.7731
C4	1.5048	2.7479	2.5302		3.4745	1.0892	2.7731	2.7731	1.0966	1.0966
H5	2.1588	2.8087	1.0892	3.4745		4.3023	1.7852	1.7852	3.7707	3.7707
H6	2.1588	2.8087	3.4745	1.0892	4.3023		3.7707	3.7707	1.7852	1.7852
H7	2.1389	3.4620	1.0966	2.7731	1.7852	3.7707		1.7607	3.1104	2.5641
H8	2.1389	3.4620	1.0966	2.7731	1.7852	3.7707	1.7607		2.5641	3.1104
H9	2.1389	3.4620	2.7731	1.0966	3.7707	1.7852	3.1104	2.5641		1.7607
H10	2.1389	3.4620	2.7731	1.0966	3.7707	1.7852	2.5641	3.1104	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.653	C1	C3	H7	109.618
C1	C3	H8	109.618	C1	C4	H6	111.653
C1	C4	H9	109.618	C1	C4	H10	109.618
S2	C1	C3	122.785	S2	C1	C4	122.785
C3	C1	C4	114.430	H5	C3	H7	109.518
H5	C3	H8	109.518	H6	C4	H9	109.518
H6	C4	H10	109.518	H7	C3	H8	106.794
H9	C4	H10	106.794

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: M06-2X/6-31+G**

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	-0.036
2	S	-0.117
3	C	-0.475
4	C	-0.475
5	H	0.195
6	H	0.195
7	H	0.178
8	H	0.178
9	H	0.178
10	H	0.178

<r²>	115.225
(<r²>)^1/2	10.734

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)