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	hartrees
Energy at 0K	-514.849828
Energy at 298.15K
HF Energy	-514.521191
Nuclear repulsion energy	149.053422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3042	9.16
2	A₁	3008	2904	30.42
3	A₁	1534	1481	7.51
4	A₁	1453	1402	8.55
5	A₁	1314	1269	47.81
6	A₁	1032	996	0.18
7	A₁	681	657	0.39
8	A₁	373	360	0.25
9	A₂	3090	2982	0.00
10	A₂	1509	1456	0.00
11	A₂	961	928	0.00
12	A₂	62i	59i	0.00
13	B₁	3096	2988	47.36
14	B₁	1525	1472	28.95
15	B₁	1111	1073	0.49
16	B₁	438	423	6.36
17	B₁	145	140	0.95
18	B₂	3148	3039	21.67
19	B₂	3004	2900	10.02
20	B₂	1513	1460	7.36
21	B₂	1441	1391	22.30
22	B₂	1235	1192	16.44
23	B₂	967	934	0.49
24	B₂	391	377	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.269
S2	0.000	0.000	1.418
C3	0.000	1.294	-1.097
C4	0.000	-1.294	-1.097
H5	0.000	2.184	-0.449
H6	0.000	-2.184	-0.449
H7	0.892	1.322	-1.752
H8	-0.892	1.322	-1.752
H9	-0.892	-1.322	-1.752
H10	0.892	-1.322	-1.752

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6870	1.5358	1.5358	2.1914	2.1914	2.1778	2.1778	2.1778	2.1778
S2	1.6870		2.8280	2.8280	2.8734	2.8734	3.5487	3.5487	3.5487	3.5487
C3	1.5358	2.8280		2.5874	1.1008	3.5374	1.1075	1.1075	2.8399	2.8399
C4	1.5358	2.8280	2.5874		3.5374	1.1008	2.8399	2.8399	1.1075	1.1075
H5	2.1914	2.8734	1.1008	3.5374		4.3679	1.7994	1.7994	3.8448	3.8448
H6	2.1914	2.8734	3.5374	1.1008	4.3679		3.8448	3.8448	1.7994	1.7994
H7	2.1778	3.5487	1.1075	2.8399	1.7994	3.8448		1.7843	3.1890	2.6431
H8	2.1778	3.5487	1.1075	2.8399	1.7994	3.8448	1.7843		2.6431	3.1890
H9	2.1778	3.5487	2.8399	1.1075	3.8448	1.7994	3.1890	2.6431		1.7843
H10	2.1778	3.5487	2.8399	1.1075	3.8448	1.7994	2.6431	3.1890	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.359	C1	C3	H7	109.891
C1	C3	H8	109.891	C1	C4	H6	111.359
C1	C4	H9	109.891	C1	C4	H10	109.891
S2	C1	C3	122.612	S2	C1	C4	122.612
C3	C1	C4	114.777	H5	C3	H7	109.137
H5	C3	H8	109.137	H6	C4	H9	109.137
H6	C4	H10	109.137	H7	C3	H8	107.332
H9	C4	H10	107.332

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)