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	hartrees
Energy at 0K	-628.559500
Energy at 298.15K
HF Energy	-628.559500
Nuclear repulsion energy	272.378404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3051	0.82
2	A₁	3059	2959	2.02
3	A₁	1461	1413	3.35
4	A₁	1347	1303	14.11
5	A₁	1134	1097	160.04
6	A₁	1006	974	0.01
7	A₁	653	632	11.39
8	A₁	472	456	22.53
9	A₁	263	254	2.58
10	A₂	3157	3054	0.00
11	A₂	1450	1403	0.00
12	A₂	934	904	0.00
13	A₂	289	280	0.00
14	A₂	176	171	0.00
15	B₁	3161	3058	1.92
16	B₁	1466	1418	7.87
17	B₁	1310	1268	250.60
18	B₁	988	956	0.37
19	B₁	349	338	0.31
20	B₁	204	198	0.36
21	B₂	3153	3050	0.64
22	B₂	3056	2956	0.03
23	B₂	1451	1403	5.97
24	B₂	1332	1289	10.05
25	B₂	942	912	56.95
26	B₂	720	697	45.35
27	B₂	442	428	32.71

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.264	0.000	0.918
O3	1.264	0.000	0.918
C4	0.000	1.419	-0.920
C5	0.000	-1.419	-0.920
H6	0.000	2.293	-0.273
H7	0.000	-2.293	-0.273
H8	0.900	1.398	-1.529
H9	-0.900	1.398	-1.529
H10	-0.900	-1.398	-1.529
H11	0.900	-1.398	-1.529

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4589	1.4589	1.8007	1.8007	2.3389	2.3389	2.3907	2.3907	2.3907	2.3907
O2	1.4589		2.5273	2.6435	2.6435	2.8762	2.8762	3.5530	2.8413	2.8413	3.5530
O3	1.4589	2.5273		2.6435	2.6435	2.8762	2.8762	2.8413	3.5530	3.5530	2.8413
C4	1.8007	2.6435	2.6435		2.8373	1.0877	3.7675	1.0869	1.0869	3.0193	3.0193
C5	1.8007	2.6435	2.6435	2.8373		3.7675	1.0877	3.0193	3.0193	1.0869	1.0869
H6	2.3389	2.8762	2.8762	1.0877	3.7675		4.5857	1.7854	1.7854	4.0015	4.0015
H7	2.3389	2.8762	2.8762	3.7675	1.0877	4.5857		4.0015	4.0015	1.7854	1.7854
H8	2.3907	3.5530	2.8413	1.0869	3.0193	1.7854	4.0015		1.8008	3.3262	2.7965
H9	2.3907	2.8413	3.5530	1.0869	3.0193	1.7854	4.0015	1.8008		2.7965	3.3262
H10	2.3907	2.8413	3.5530	3.0193	1.0869	4.0015	1.7854	3.3262	2.7965		1.8008
H11	2.3907	3.5530	2.8413	3.0193	1.0869	4.0015	1.7854	2.7965	3.3262	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.470	S1	C4	H8	109.268
S1	C4	H9	109.268	S1	C5	H7	105.470
S1	C5	H10	109.268	S1	C5	H11	109.268
O2	S1	O3	120.027	O2	S1	C4	107.927
O2	S1	C5	107.927	O3	S1	C4	107.927
O3	S1	C5	107.927	C4	S1	C5	103.970
H6	C4	H8	110.376	H6	C4	H9	110.376
H7	C5	H10	110.376	H7	C5	H11	110.376
H8	C4	H9	111.872	H10	C5	H11	111.872

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	2.259
2	O	-0.977
3	O	-0.977
4	C	-0.774
5	C	-0.774
6	H	0.188
7	H	0.188
8	H	0.217
9	H	0.217
10	H	0.217
11	H	0.217

<r²>	128.831
(<r²>)^1/2	11.350

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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