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(T)=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.249	0.000	0.904
O3	1.249	0.000	0.904
C4	0.000	1.389	-0.908
C5	0.000	-1.389	-0.908
H6	0.000	2.270	-0.269
H7	0.000	-2.270	-0.269
H8	0.900	1.367	-1.518
H9	-0.900	1.367	-1.518
H10	-0.900	-1.367	-1.518
H11	0.900	-1.367	-1.518

Atom - Atom Distances (Å)

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4389	1.4389	1.7697	1.7697	2.3160	2.3160	2.3654	2.3654	2.3654	2.3654
O2	1.4389		2.4975	2.6020	2.6020	2.8441	2.8441	3.5149	2.8032	2.8032	3.5149
O3	1.4389	2.4975		2.6020	2.6020	2.8441	2.8441	2.8032	3.5149	3.5149	2.8032
C4	1.7697	2.6020	2.6020		2.7774	1.0887	3.7143	1.0878	1.0878	2.9630	2.9630
C5	1.7697	2.6020	2.6020	2.7774		3.7143	1.0887	2.9630	2.9630	1.0878	1.0878
H6	2.3160	2.8441	2.8441	1.0887	3.7143		4.5404	1.7849	1.7849	3.9501	3.9501
H7	2.3160	2.8441	2.8441	3.7143	1.0887	4.5404		3.9501	3.9501	1.7849	1.7849
H8	2.3654	3.5149	2.8032	1.0878	2.9630	1.7849	3.9501		1.8005	3.2743	2.7349
H9	2.3654	2.8032	3.5149	1.0878	2.9630	1.7849	3.9501	1.8005		2.7349	3.2743
H10	2.3654	2.8032	3.5149	2.9630	1.0878	3.9501	1.7849	3.2743	2.7349		1.8005
H11	2.3654	3.5149	2.8032	2.9630	1.0878	3.9501	1.7849	2.7349	3.2743	1.8005

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C4	H6	105.760		S1	C4	H8	109.416
S1	C4	H9	109.416		S1	C5	H7	105.760
S1	C5	H10	109.416		S1	C5	H11	109.416
O2	S1	O3	120.422		O2	S1	C4	107.936
O2	S1	C5	107.936		O3	S1	C4	107.936
O3	S1	C5	107.936		C4	S1	C5	103.387
H6	C4	H8	110.186		H6	C4	H9	110.186
H7	C5	H10	110.186		H7	C5	H11	110.186
H8	C4	H9	111.699		H10	C5	H11	111.699