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	hartrees
Energy at 0K	-552.669408
Energy at 298.15K
HF Energy	-551.672196
Nuclear repulsion energy	185.460481

Atom	x (Å)	y (Å)	z (Å)
S1	0.258	0.426	0.000
O2	-1.093	1.056	0.000
C3	0.258	-0.775	1.329
C4	0.258	-0.775	-1.329
H5	1.171	-1.362	1.294
H6	1.171	-1.362	-1.294
H7	0.207	-0.219	2.257
H8	0.207	-0.219	-2.257
H9	-0.621	-1.402	1.221
H10	-0.621	-1.402	-1.221

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4907	1.7913	1.7913	2.3884	2.3884	2.3480	2.3480	2.3680	2.3680
O2	1.4907		2.6351	2.6351	3.5560	3.5560	2.8999	2.8999	2.7849	2.7849
C3	1.7913	2.6351		2.6571	1.0855	2.8381	1.0836	3.6288	1.0856	2.7686
C4	1.7913	2.6351	2.6571		2.8381	1.0855	3.6288	1.0836	2.7686	1.0856
H5	2.3884	3.5560	1.0855	2.8381		2.5880	1.7783	3.8529	1.7943	3.0883
H6	2.3884	3.5560	2.8381	1.0855	2.5880		3.8529	1.7783	3.0883	1.7943
H7	2.3480	2.8999	1.0836	3.6288	1.7783	3.8529		4.5140	1.7779	3.7657
H8	2.3480	2.8999	3.6288	1.0836	3.8529	1.7783	4.5140		3.7657	1.7779
H9	2.3680	2.7849	1.0856	2.7686	1.7943	3.0883	1.7779	3.7657		2.4412
H10	2.3680	2.7849	2.7686	1.0856	3.0883	1.7943	3.7657	1.7779	2.4412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H5	109.799	S1	C3	H7	106.926
S1	C3	H9	108.285	S1	C4	H6	109.799
S1	C4	H8	106.926	S1	C4	H10	108.285
O2	S1	C3	106.462	O2	S1	C4	106.462
C3	S1	C4	95.749	H5	C3	H7	110.135
H5	C3	H9	111.476	H6	C4	H8	110.135
H6	C4	H10	111.476	H7	C3	H9	110.096
H8	C4	H10	110.096

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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 CH3SOCH3 (Dimethyl sulfoxide)

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃SOCH₃ (Dimethyl sulfoxide)