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	hartrees
Energy at 0K	-30.130630
Energy at 298.15K
HF Energy	-29.802929
Nuclear repulsion energy	61.090934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	3034	8.49
2	A₁	2958	2887	34.61
3	A₁	1528	1491	5.27
4	A₁	1450	1416	5.00
5	A₁	1307	1275	50.09
6	A₁	1028	1004	0.56
7	A₁	676	660	0.46
8	A₁	366	357	0.13
9	A₂	3039	2966	0.00
10	A₂	1485	1449	0.00
11	A₂	944	922	0.00
12	A₂	16i	15i	0.00
13	B₁	3045	2972	49.63
14	B₁	1503	1467	25.48
15	B₁	1098	1072	2.59
16	B₁	434	424	5.38
17	B₁	150	147	1.10
18	B₂	3106	3032	20.40
19	B₂	2952	2881	11.28
20	B₂	1505	1469	7.06
21	B₂	1438	1404	23.43
22	B₂	1233	1203	9.66
23	B₂	963	940	0.74
24	B₂	385	376	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
S2	0.000	0.000	1.424
C3	0.000	1.302	-1.100
C4	0.000	-1.302	-1.100
H5	0.000	2.183	-0.444
H6	0.000	-2.183	-0.444
H7	0.891	1.334	-1.754
H8	-0.891	1.334	-1.754
H9	-0.891	-1.334	-1.754
H10	0.891	-1.334	-1.754

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.7026	1.5388	1.5388	2.1894	2.1894	2.1796	2.1796	2.1796	2.1796
S2	1.7026		2.8392	2.8392	2.8731	2.8731	3.5599	3.5599	3.5599	3.5599
C3	1.5388	2.8392		2.6034	1.0984	3.5460	1.1060	1.1060	2.8586	2.8586
C4	1.5388	2.8392	2.6034		3.5460	1.0984	2.8586	2.8586	1.1060	1.1060
H5	2.1894	2.8731	1.0984	3.5460		4.3663	1.7973	1.7973	3.8579	3.8579
H6	2.1894	2.8731	3.5460	1.0984	4.3663		3.8579	3.8579	1.7973	1.7973
H7	2.1796	3.5599	1.1060	2.8586	1.7973	3.8579		1.7819	3.2091	2.6689
H8	2.1796	3.5599	1.1060	2.8586	1.7973	3.8579	1.7819		2.6689	3.2091
H9	2.1796	3.5599	2.8586	1.1060	3.8579	1.7973	3.2091	2.6689		1.7819
H10	2.1796	3.5599	2.8586	1.1060	3.8579	1.7973	2.6689	3.2091	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.137	C1	C3	H7	109.917
C1	C3	H8	109.917	C1	C4	H6	111.137
C1	C4	H9	109.917	C1	C4	H10	109.917
S2	C1	C3	122.229	S2	C1	C4	122.229
C3	C1	C4	115.542	H5	C3	H7	109.231
H5	C3	H8	109.231	H6	C4	H9	109.231
H6	C4	H10	109.231	H7	C3	H8	107.323
H9	C4	H10	107.323

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)