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	hartrees
Energy at 0K	-515.430791
Energy at 298.15K
HF Energy	-514.669973
Nuclear repulsion energy	152.461488

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.255
S2	0.000	0.000	1.380
C3	0.000	1.269	-1.067
C4	0.000	-1.269	-1.067
H5	0.000	2.149	-0.430
H6	0.000	-2.149	-0.430
H7	0.879	1.289	-1.719
H8	-0.879	1.289	-1.719
H9	-0.879	-1.289	-1.719
H10	0.879	-1.289	-1.719

	C1	S2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.6346	1.5066	1.5066	2.1565	2.1565	2.1397	2.1397	2.1397	2.1397
S2	1.6346		2.7564	2.7564	2.8095	2.8095	3.4696	3.4696	3.4696	3.4696
C3	1.5066	2.7564		2.5376	1.0873	3.4772	1.0946	1.0946	2.7820	2.7820
C4	1.5066	2.7564	2.5376		3.4772	1.0873	2.7820	2.7820	1.0946	1.0946
H5	2.1565	2.8095	1.0873	3.4772		4.2989	1.7823	1.7823	3.7761	3.7761
H6	2.1565	2.8095	3.4772	1.0873	4.2989		3.7761	3.7761	1.7823	1.7823
H7	2.1397	3.4696	1.0946	2.7820	1.7823	3.7761		1.7577	3.1201	2.5779
H8	2.1397	3.4696	1.0946	2.7820	1.7823	3.7761	1.7577		2.5779	3.1201
H9	2.1397	3.4696	2.7820	1.0946	3.7761	1.7823	3.1201	2.5779		1.7577
H10	2.1397	3.4696	2.7820	1.0946	3.7761	1.7823	2.5779	3.1201	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	111.459	C1	C3	H7	109.679
C1	C3	H8	109.679	C1	C4	H6	111.459
C1	C4	H9	109.679	C1	C4	H10	109.679
S2	C1	C3	122.630	S2	C1	C4	122.630
C3	C1	C4	114.741	H5	C3	H7	109.545
H5	C3	H8	109.545	H6	C4	H9	109.545
H6	C4	H10	109.545	H7	C3	H8	106.822
H9	C4	H10	106.822

All results from a given calculation for CH₃CSCH₃ (Thioacetone)

using model chemistry: CCSD(T)/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(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSCH₃ (Thioacetone)