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: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.257	0.425	0.000
O2	-1.088	1.066	0.000
C3	0.257	-0.779	1.346
C4	0.257	-0.779	-1.346
H5	1.175	-1.362	1.318
H6	1.175	-1.362	-1.318
H7	0.205	-0.214	2.272
H8	0.205	-0.214	-2.272
H9	-0.619	-1.416	1.248
H10	-0.619	-1.416	-1.248

Atom - Atom Distances (Å)

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4897	1.8058	1.8058	2.4025	2.4025	2.3605	2.3605	2.3906	2.3906
O2	1.4897		2.6499	2.6499	3.5707	3.5707	2.9104	2.9104	2.8170	2.8170
C3	1.8058	2.6499		2.6920	1.0881	2.8770	1.0858	3.6620	1.0877	2.8113
C4	1.8058	2.6499	2.6920		2.8770	1.0881	3.6620	1.0858	2.8113	1.0877
H5	2.4025	3.5707	1.0881	2.8770		2.6351	1.7803	3.8913	1.7964	3.1313
H6	2.4025	3.5707	2.8770	1.0881	2.6351		3.8913	1.7803	3.1313	1.7964
H7	2.3605	2.9104	1.0858	3.6620	1.7803	3.8913		4.5437	1.7811	3.8099
H8	2.3605	2.9104	3.6620	1.0858	3.8913	1.7803	4.5437		3.8099	1.7811
H9	2.3906	2.8170	1.0877	2.8113	1.7964	3.1313	1.7811	3.8099		2.4964
H10	2.3906	2.8170	2.8113	1.0877	3.1313	1.7964	3.8099	1.7811	2.4964

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C3	H5	109.740		S1	C3	H7	106.782
S1	C3	H9	108.880		S1	C4	H6	109.740
S1	C4	H8	106.782		S1	C4	H10	108.880
O2	S1	C3	106.651		O2	S1	C4	106.651
C3	S1	C4	96.383		H5	C3	H7	109.962
H5	C3	H9	111.305		H6	C4	H8	109.962
H6	C4	H10	111.305		H7	C3	H9	110.059
H8	C4	H10	110.059