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	hartrees
Energy at 0K	-516.137533
Energy at 298.15K	-516.143298
HF Energy	-516.137533
Nuclear repulsion energy	153.090968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3042	2.52
2	A₁	3044	2912	16.33
3	A₁	1497	1432	0.25
4	A₁	1394	1334	9.36
5	A₁	1308	1252	155.50
6	A₁	1025	981	3.92
7	A₁	725	693	0.41
8	A₁	376	359	0.47
9	A₂	3093	2959	0.00
10	A₂	1464	1401	0.00
11	A₂	913	873	0.00
12	A₂	44	42	0.00
13	B₁	3100	2966	18.13
14	B₁	1489	1424	28.05
15	B₁	1070	1024	0.00
16	B₁	453	433	4.28
17	B₁	147	141	1.04
18	B₂	3178	3041	8.83
19	B₂	3036	2905	1.43
20	B₂	1457	1394	7.66
21	B₂	1387	1327	25.34
22	B₂	1235	1182	8.58
23	B₂	932	891	1.24
24	B₂	392	375	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.256
S2	0.000	0.000	1.372
C3	0.000	1.263	-1.060
C4	0.000	-1.263	-1.060
H5	0.000	2.144	-0.423
H6	0.000	-2.144	-0.423
H7	0.877	1.287	-1.715
H8	-0.877	1.287	-1.715
H9	-0.877	-1.287	-1.715
H10	0.877	-1.287	-1.715

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6280	1.4971	1.4971	2.1508	2.1508	2.1348	2.1348	2.1348	2.1348
S2	1.6280		2.7403	2.7403	2.7968	2.7968	3.4584	3.4584	3.4584	3.4584
C3	1.4971	2.7403		2.5261	1.0870	3.4662	1.0954	1.0954	2.7756	2.7756
C4	1.4971	2.7403	2.5261		3.4662	1.0870	2.7756	2.7756	1.0954	1.0954
H5	2.1508	2.7968	1.0870	3.4662		4.2885	1.7813	1.7813	3.7703	3.7703
H6	2.1508	2.7968	3.4662	1.0870	4.2885		3.7703	3.7703	1.7813	1.7813
H7	2.1348	3.4584	1.0954	2.7756	1.7813	3.7703		1.7541	3.1156	2.5748
H8	2.1348	3.4584	1.0954	2.7756	1.7813	3.7703	1.7541		2.5748	3.1156
H9	2.1348	3.4584	2.7756	1.0954	3.7703	1.7813	3.1156	2.5748		1.7541
H10	2.1348	3.4584	2.7756	1.0954	3.7703	1.7813	2.5748	3.1156	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.694	C1	C3	H7	109.892
C1	C3	H8	109.892	C1	C4	H6	111.694
C1	C4	H9	109.892	C1	C4	H10	109.892
S2	C1	C3	122.475	S2	C1	C4	122.475
C3	C1	C4	115.051	H5	C3	H7	109.416
H5	C3	H8	109.416	H6	C4	H9	109.416
H6	C4	H10	109.416	H7	C3	H8	106.387
H9	C4	H10	106.387

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: mPW1PW91/6-311G**

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	-0.302
2	S	-0.048
3	C	-0.280
4	C	-0.280
5	H	0.166
6	H	0.166
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145

<r²>	114.682
(<r²>)^1/2	10.709

All results from a given calculation for CH3CSCH3 (Thioacetone)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)