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	hartrees
Energy at 0K	-628.489869
Energy at 298.15K
HF Energy	-628.489869
Nuclear repulsion energy	276.283755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3040	0.56
2	A₁	3078	2940	1.37
3	A₁	1456	1391	3.01
4	A₁	1359	1298	32.07
5	A₁	1213	1159	164.14
6	A₁	1013	967	4.18
7	A₁	702	671	11.48
8	A₁	506	483	25.87
9	A₁	278	265	2.79
10	A₂	3186	3044	0.00
11	A₂	1455	1390	0.00
12	A₂	938	896	0.00
13	A₂	309	295	0.00
14	A₂	183	175	0.00
15	B₁	3190	3047	1.58
16	B₁	1474	1408	0.62
17	B₁	1412	1349	271.24
18	B₁	998	953	1.81
19	B₁	372	356	0.23
20	B₁	222	212	0.45
21	B₂	3181	3038	0.57
22	B₂	3076	2938	0.18
23	B₂	1446	1381	6.19
24	B₂	1344	1284	21.14
25	B₂	946	904	83.80
26	B₂	758	724	37.14
27	B₂	471	450	35.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.243	0.000	0.903
O3	1.243	0.000	0.903
C4	0.000	1.396	-0.907
C5	0.000	-1.396	-0.907
H6	0.000	2.274	-0.264
H7	0.000	-2.274	-0.264
H8	0.899	1.380	-1.517
H9	-0.899	1.380	-1.517
H10	-0.899	-1.380	-1.517
H11	0.899	-1.380	-1.517

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4335	1.4335	1.7741	1.7741	2.3190	2.3190	2.3711	2.3711	2.3711	2.3711
O2	1.4335		2.4852	2.6015	2.6015	2.8426	2.8426	3.5144	2.8071	2.8071	3.5144
O3	1.4335	2.4852		2.6015	2.6015	2.8426	2.8426	2.8071	3.5144	3.5144	2.8071
C4	1.7741	2.6015	2.6015		2.7912	1.0884	3.7257	1.0872	1.0872	2.9805	2.9805
C5	1.7741	2.6015	2.6015	2.7912		3.7257	1.0884	2.9805	2.9805	1.0872	1.0872
H6	2.3190	2.8426	2.8426	1.0884	3.7257		4.5487	1.7830	1.7830	3.9660	3.9660
H7	2.3190	2.8426	2.8426	3.7257	1.0884	4.5487		3.9660	3.9660	1.7830	1.7830
H8	2.3711	3.5144	2.8071	1.0872	2.9805	1.7830	3.9660		1.7990	3.2938	2.7591
H9	2.3711	2.8071	3.5144	1.0872	2.9805	1.7830	3.9660	1.7990		2.7591	3.2938
H10	2.3711	2.8071	3.5144	2.9805	1.0872	3.9660	1.7830	3.2938	2.7591		1.7990
H11	2.3711	3.5144	2.8071	2.9805	1.0872	3.9660	1.7830	2.7591	3.2938	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.717	S1	C4	H8	109.576
S1	C4	H9	109.576	S1	C5	H7	105.717
S1	C5	H10	109.576	S1	C5	H11	109.576
O2	S1	O3	120.184	O2	S1	C4	107.928
O2	S1	C5	107.928	O3	S1	C4	107.928
O3	S1	C5	107.928	C4	S1	C5	103.751
H6	C4	H8	110.076	H6	C4	H9	110.076
H7	C5	H10	110.076	H7	C5	H11	110.076
H8	C4	H9	111.647	H10	C5	H11	111.647

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	S	0.768
2	O	-0.475
3	O	-0.475
4	C	-0.269
5	C	-0.269
6	H	0.127
7	H	0.127
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117

<r²>	125.451
(<r²>)^1/2	11.200

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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