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	hartrees
Energy at 0K	-515.478791
Energy at 298.15K
HF Energy	-514.670568
Nuclear repulsion energy	153.493688

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.252
S2	0.000	0.000	1.370
C3	0.000	1.260	-1.060
C4	0.000	-1.260	-1.060
H5	0.000	2.137	-0.428
H6	0.000	-2.137	-0.428
H7	0.875	1.279	-1.709
H8	-0.875	1.279	-1.709
H9	-0.875	-1.279	-1.709
H10	0.875	-1.279	-1.709

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6219	1.4967	1.4967	2.1446	2.1446	2.1265	2.1265	2.1265	2.1265
S2	1.6219		2.7370	2.7370	2.7929	2.7929	3.4464	3.4464	3.4464	3.4464
C3	1.4967	2.7370		2.5197	1.0816	3.4556	1.0892	1.0892	2.7621	2.7621
C4	1.4967	2.7370	2.5197		3.4556	1.0816	2.7621	2.7621	1.0892	1.0892
H5	2.1446	2.7929	1.0816	3.4556		4.2749	1.7730	1.7730	3.7517	3.7517
H6	2.1446	2.7929	3.4556	1.0816	4.2749		3.7517	3.7517	1.7730	1.7730
H7	2.1265	3.4464	1.0892	2.7621	1.7730	3.7517		1.7494	3.0982	2.5571
H8	2.1265	3.4464	1.0892	2.7621	1.7730	3.7517	1.7494		2.5571	3.0982
H9	2.1265	3.4464	2.7621	1.0892	3.7517	1.7730	3.0982	2.5571		1.7494
H10	2.1265	3.4464	2.7621	1.0892	3.7517	1.7730	2.5571	3.0982	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.557	C1	C3	H7	109.635
C1	C3	H8	109.635	C1	C4	H6	111.557
C1	C4	H9	109.635	C1	C4	H10	109.635
S2	C1	C3	122.673	S2	C1	C4	122.673
C3	C1	C4	114.653	H5	C3	H7	109.525
H5	C3	H8	109.525	H6	C4	H9	109.525
H6	C4	H10	109.525	H7	C3	H8	106.848
H9	C4	H10	106.848

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)