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	hartrees
Energy at 0K	-513.588959
Energy at 298.15K	-513.594882
HF Energy	-513.588959
Nuclear repulsion energy	152.554936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3032	0.75
2	A₁	3060	2905	9.23
3	A₁	1555	1477	0.79
4	A₁	1457	1384	5.78
5	A₁	1332	1265	150.63
6	A₁	1046	993	5.51
7	A₁	715	679	0.26
8	A₁	383	363	0.52
9	A₂	3108	2951	0.00
10	A₂	1530	1453	0.00
11	A₂	968	919	0.00
12	A₂	98	93	0.00
13	B₁	3115	2958	11.38
14	B₁	1556	1478	34.09
15	B₁	1118	1061	2.03
16	B₁	453	430	4.55
17	B₁	164	155	1.93
18	B₂	3191	3030	7.18
19	B₂	3052	2898	0.35
20	B₂	1522	1445	8.15
21	B₂	1439	1366	33.44
22	B₂	1221	1159	15.11
23	B₂	957	909	1.20
24	B₂	397	377	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.249
S2	0.000	0.000	1.378
C3	0.000	1.267	-1.068
C4	0.000	-1.267	-1.068
H5	0.000	2.151	-0.430
H6	0.000	-2.151	-0.430
H7	0.883	1.285	-1.720
H8	-0.883	1.285	-1.720
H9	-0.883	-1.285	-1.720
H10	0.883	-1.285	-1.720

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6266	1.5087	1.5087	2.1582	2.1582	2.1441	2.1441	2.1441	2.1441
S2	1.6266		2.7545	2.7545	2.8096	2.8096	3.4685	3.4685	3.4685	3.4685
C3	1.5087	2.7545		2.5336	1.0901	3.4764	1.0981	1.0981	2.7780	2.7780
C4	1.5087	2.7545	2.5336		3.4764	1.0901	2.7780	2.7780	1.0981	1.0981
H5	2.1582	2.8096	1.0901	3.4764		4.3012	1.7872	1.7872	3.7748	3.7748
H6	2.1582	2.8096	3.4764	1.0901	4.3012		3.7748	3.7748	1.7872	1.7872
H7	2.1441	3.4685	1.0981	2.7780	1.7872	3.7748		1.7664	3.1186	2.5701
H8	2.1441	3.4685	1.0981	2.7780	1.7872	3.7748	1.7664		2.5701	3.1186
H9	2.1441	3.4685	2.7780	1.0981	3.7748	1.7872	3.1186	2.5701		1.7664
H10	2.1441	3.4685	2.7780	1.0981	3.7748	1.7872	2.5701	3.1186	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.279	C1	C3	H7	109.670
C1	C3	H8	109.670	C1	C4	H6	111.279
C1	C4	H9	109.670	C1	C4	H10	109.670
S2	C1	C3	122.895	S2	C1	C4	122.895
C3	C1	C4	114.209	H5	C3	H7	109.523
H5	C3	H8	109.523	H6	C4	H9	109.523
H6	C4	H10	109.523	H7	C3	H8	107.082
H9	C4	H10	107.082

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/3-21G*

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	-0.161
2	S	-0.005
3	C	-0.660
4	C	-0.660
5	H	0.258
6	H	0.258
7	H	0.243
8	H	0.243
9	H	0.243
10	H	0.243

<r²>	115.087
(<r²>)^1/2	10.728

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)