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	hartrees
Energy at 0K	-627.772776
Energy at 298.15K
HF Energy	-626.567865
Nuclear repulsion energy	277.475224

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.190
O2	-1.241	0.000	0.900
O3	1.241	0.000	0.900
C4	0.000	1.383	-0.904
C5	0.000	-1.383	-0.904
H6	0.000	2.262	-0.270
H7	0.000	-2.262	-0.270
H8	0.896	1.362	-1.512
H9	-0.896	1.362	-1.512
H10	-0.896	-1.362	-1.512
H11	0.896	-1.362	-1.512

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4296	1.4296	1.7636	1.7636	2.3080	2.3080	2.3573	2.3573	2.3573	2.3573
O2	1.4296		2.4818	2.5900	2.5900	2.8326	2.8326	3.4988	2.7917	2.7917	3.4988
O3	1.4296	2.4818		2.5900	2.5900	2.8326	2.8326	2.7917	3.4988	3.4988	2.7917
C4	1.7636	2.5900	2.5900		2.7656	1.0841	3.6994	1.0829	1.0829	2.9511	2.9511
C5	1.7636	2.5900	2.5900	2.7656		3.6994	1.0841	2.9511	2.9511	1.0829	1.0829
H6	2.3080	2.8326	2.8326	1.0841	3.6994		4.5234	1.7763	1.7763	3.9346	3.9346
H7	2.3080	2.8326	2.8326	3.6994	1.0841	4.5234		3.9346	3.9346	1.7763	1.7763
H8	2.3573	3.4988	2.7917	1.0829	2.9511	1.7763	3.9346		1.7923	3.2616	2.7250
H9	2.3573	2.7917	3.4988	1.0829	2.9511	1.7763	3.9346	1.7923		2.7250	3.2616
H10	2.3573	2.7917	3.4988	2.9511	1.0829	3.9346	1.7763	3.2616	2.7250		1.7923
H11	2.3573	3.4988	2.7917	2.9511	1.0829	3.9346	1.7763	2.7250	3.2616	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.802	S1	C4	H8	109.484
S1	C4	H9	109.484	S1	C5	H7	105.802
S1	C5	H10	109.484	S1	C5	H11	109.484
O2	S1	O3	120.449	O2	S1	C4	107.952
O2	S1	C5	107.952	O3	S1	C4	107.952
O3	S1	C5	107.952	C4	S1	C5	103.272
H6	C4	H8	110.102	H6	C4	H9	110.102
H7	C5	H10	110.102	H7	C5	H11	110.102
H8	C4	H9	111.693	H10	C5	H11	111.693

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)

using model chemistry: CCSD=FULL/cc-pV(T+d)Z

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 C2H6O2S (Dimethyl sulfone)

using model chemistry: CCSD=FULL/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)