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	hartrees
Energy at 0K	-627.820917
Energy at 298.15K
HF Energy	-626.566780
Nuclear repulsion energy	276.279765

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.192
O2	-1.249	0.000	0.903
O3	1.249	0.000	0.903
C4	0.000	1.387	-0.909
C5	0.000	-1.387	-0.909
H6	0.000	2.267	-0.274
H7	0.000	-2.267	-0.274
H8	0.898	1.363	-1.517
H9	-0.898	1.363	-1.517
H10	-0.898	-1.363	-1.517
H11	0.898	-1.363	-1.517

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4375	1.4375	1.7706	1.7706	2.3144	2.3144	2.3637	2.3637	2.3637	2.3637
O2	1.4375		2.4980	2.6016	2.6016	2.8435	2.8435	3.5113	2.8005	2.8005	3.5113
O3	1.4375	2.4980		2.6016	2.6016	2.8435	2.8435	2.8005	3.5113	3.5113	2.8005
C4	1.7706	2.6016	2.6016		2.7734	1.0859	3.7087	1.0849	1.0849	2.9562	2.9562
C5	1.7706	2.6016	2.6016	2.7734		3.7087	1.0859	2.9562	2.9562	1.0849	1.0849
H6	2.3144	2.8435	2.8435	1.0859	3.7087		4.5343	1.7806	1.7806	3.9414	3.9414
H7	2.3144	2.8435	2.8435	3.7087	1.0859	4.5343		3.9414	3.9414	1.7806	1.7806
H8	2.3637	3.5113	2.8005	1.0849	2.9562	1.7806	3.9414		1.7959	3.2650	2.7267
H9	2.3637	2.8005	3.5113	1.0849	2.9562	1.7806	3.9414	1.7959		2.7267	3.2650
H10	2.3637	2.8005	3.5113	2.9562	1.0849	3.9414	1.7806	3.2650	2.7267		1.7959
H11	2.3637	3.5113	2.8005	2.9562	1.0849	3.9414	1.7806	2.7267	3.2650	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.728	S1	C4	H8	109.382
S1	C4	H9	109.382	S1	C5	H7	105.728
S1	C5	H10	109.382	S1	C5	H11	109.382
O2	S1	O3	120.656	O2	S1	C4	107.928
O2	S1	C5	107.928	O3	S1	C4	107.928
O3	S1	C5	107.928	C4	S1	C5	103.104
H6	C4	H8	110.221	H6	C4	H9	110.221
H7	C5	H10	110.221	H7	C5	H11	110.221
H8	C4	H9	111.725	H10	C5	H11	111.725

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

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

States and conformations

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