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	hartrees
Energy at 0K	-627.896850
Energy at 298.15K
HF Energy	-626.568958
Nuclear repulsion energy	275.707123

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.251	0.000	0.906
O3	1.251	0.000	0.906
C4	0.000	1.391	-0.911
C5	0.000	-1.391	-0.911
H6	0.000	2.270	-0.270
H7	0.000	-2.270	-0.270
H8	0.900	1.369	-1.519
H9	-0.900	1.369	-1.519
H10	-0.900	-1.369	-1.519
H11	0.900	-1.369	-1.519

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4409	1.4409	1.7741	1.7741	2.3162	2.3162	2.3680	2.3680	2.3680	2.3680
O2	1.4409		2.5011	2.6076	2.6076	2.8462	2.8462	3.5187	2.8074	2.8074	3.5187
O3	1.4409	2.5011		2.6076	2.6076	2.8462	2.8462	2.8074	3.5187	3.5187	2.8074
C4	1.7741	2.6076	2.6076		2.7819	1.0875	3.7164	1.0864	1.0864	2.9661	2.9661
C5	1.7741	2.6076	2.6076	2.7819		3.7164	1.0875	2.9661	2.9661	1.0864	1.0864
H6	2.3162	2.8462	2.8462	1.0875	3.7164		4.5399	1.7834	1.7834	3.9512	3.9512
H7	2.3162	2.8462	2.8462	3.7164	1.0875	4.5399		3.9512	3.9512	1.7834	1.7834
H8	2.3680	3.5187	2.8074	1.0864	2.9661	1.7834	3.9512		1.7991	3.2765	2.7384
H9	2.3680	2.8074	3.5187	1.0864	2.9661	1.7834	3.9512	1.7991		2.7384	3.2765
H10	2.3680	2.8074	3.5187	2.9661	1.0864	3.9512	1.7834	3.2765	2.7384		1.7991
H11	2.3680	3.5187	2.8074	2.9661	1.0864	3.9512	1.7834	2.7384	3.2765	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.559	S1	C4	H8	109.396
S1	C4	H9	109.396	S1	C5	H7	105.559
S1	C5	H10	109.396	S1	C5	H11	109.396
O2	S1	O3	120.440	O2	S1	C4	107.956
O2	S1	C5	107.956	O3	S1	C4	107.956
O3	S1	C5	107.956	C4	S1	C5	103.263
H6	C4	H8	110.251	H6	C4	H9	110.251
H7	C5	H10	110.251	H7	C5	H11	110.251
H8	C4	H9	111.793	H10	C5	H11	111.793

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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