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	hartrees
Energy at 0K	-56.641292
Energy at 298.15K
HF Energy	-56.641292
Nuclear repulsion energy	101.461059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3117	2.17
2	A₁	3107	2975	6.86
3	A₁	1441	1380	11.16
4	A₁	1356	1299	3.34
5	A₁	1044	999	49.83
6	A₁	777	744	42.47
7	A₁	579	554	4.59
8	A₁	313	300	21.59
9	A₁	205	197	4.01
10	A₂	3256	3118	0.00
11	A₂	1451	1389	0.00
12	A₂	958	917	0.00
13	A₂	220	211	0.00
14	A₂	122	117	0.00
15	B₁	3258	3120	6.41
16	B₁	1459	1397	29.75
17	B₁	1044	1000	58.37
18	B₁	864	827	32.41
19	B₁	260	249	0.96
20	B₁	154	148	0.58
21	B₂	3253	3114	0.16
22	B₂	3106	2974	0.51
23	B₂	1431	1371	14.25
24	B₂	1329	1273	2.42
25	B₂	954	913	17.92
26	B₂	664	635	28.16
27	B₂	315	301	41.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.171
O2	-1.442	0.000	0.984
O3	1.442	0.000	0.984
C4	0.000	1.514	-0.969
C5	0.000	-1.514	-0.969
H6	0.000	2.369	-0.284
H7	0.000	-2.369	-0.284
H8	0.916	1.481	-1.571
H9	-0.916	1.481	-1.571
H10	-0.916	-1.481	-1.571
H11	0.916	-1.481	-1.571

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6555	1.6555	1.8953	1.8953	2.4124	2.4124	2.4628	2.4628	2.4628	2.4628
O2	1.6555		2.8845	2.8612	2.8612	3.0496	3.0496	3.7790	2.9990	2.9990	3.7790
O3	1.6555	2.8845		2.8612	2.8612	3.0496	3.0496	2.9990	3.7790	3.7790	2.9990
C4	1.8953	2.8612	2.8612		3.0280	1.0958	3.9431	1.0967	1.0967	3.1890	3.1890
C5	1.8953	2.8612	2.8612	3.0280		3.9431	1.0958	3.1890	3.1890	1.0967	1.0967
H6	2.4124	3.0496	3.0496	1.0958	3.9431		4.7383	1.8123	1.8123	4.1613	4.1613
H7	2.4124	3.0496	3.0496	3.9431	1.0958	4.7383		4.1613	4.1613	1.8123	1.8123
H8	2.4628	3.7790	2.9990	1.0967	3.1890	1.8123	4.1613		1.8328	3.4828	2.9615
H9	2.4628	2.9990	3.7790	1.0967	3.1890	1.8123	4.1613	1.8328		2.9615	3.4828
H10	2.4628	2.9990	3.7790	3.1890	1.0967	4.1613	1.8123	3.4828	2.9615		1.8328
H11	2.4628	3.7790	2.9990	3.1890	1.0967	4.1613	1.8123	2.9615	3.4828	1.8328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.315	S1	C4	H8	107.800
S1	C4	H9	107.800	S1	C5	H7	104.315
S1	C5	H10	107.800	S1	C5	H11	107.800
O2	S1	O3	121.192	O2	S1	C4	107.179
O2	S1	C5	107.179	O3	S1	C4	107.179
O3	S1	C5	107.179	C4	S1	C5	106.034
H6	C4	H8	111.504	H6	C4	H9	111.504
H7	C5	H10	111.504	H7	C5	H11	111.504
H8	C4	H9	113.368	H10	C5	H11	113.368

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

using model chemistry: B1B95/CEP-31G

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	0.552
2	O	-0.476
3	O	-0.476
4	C	-0.452
5	C	-0.452
6	H	0.247
7	H	0.247
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202

<r²>	120.240
(<r²>)^1/2	10.965

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

using model chemistry: B1B95/CEP-31G

States and conformations

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