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	hartrees
Energy at 0K	-627.967760
Energy at 298.15K
HF Energy	-627.967760
Nuclear repulsion energy	267.075419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3101	0.27
2	A₁	2996	2979	2.15
3	A₁	1376	1368	2.91
4	A₁	1252	1245	12.59
5	A₁	1069	1063	138.65
6	A₁	946	941	0.22
7	A₁	618	614	14.15
8	A₁	432	430	19.07
9	A₁	249	247	2.08
10	A₂	3119	3101	0.00
11	A₂	1365	1357	0.00
12	A₂	861	856	0.00
13	A₂	259	258	0.00
14	A₂	166	165	0.00
15	B₁	3123	3105	1.54
16	B₁	1382	1374	7.21
17	B₁	1257	1249	181.12
18	B₁	919	914	0.62
19	B₁	320	318	0.56
20	B₁	196	195	0.58
21	B₂	3118	3100	1.11
22	B₂	2994	2976	0.04
23	B₂	1365	1357	7.86
24	B₂	1233	1226	7.92
25	B₂	881	876	58.71
26	B₂	673	669	57.86
27	B₂	405	402	27.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.197
O2	-1.308	0.000	0.930
O3	1.308	0.000	0.930
C4	0.000	1.428	-0.938
C5	0.000	-1.428	-0.938
H6	0.000	2.316	-0.278
H7	0.000	-2.316	-0.278
H8	0.917	1.408	-1.555
H9	-0.917	1.408	-1.555
H10	-0.917	-1.408	-1.555
H11	0.917	-1.408	-1.555

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4986	1.4986	1.8247	1.8247	2.3641	2.3641	2.4274	2.4274	2.4274	2.4274
O2	1.4986		2.6150	2.6903	2.6903	2.9207	2.9207	3.6197	2.8818	2.8818	3.6197
O3	1.4986	2.6150		2.6903	2.6903	2.9207	2.9207	2.8818	3.6197	3.6197	2.8818
C4	1.8247	2.6903	2.6903		2.8570	1.1059	3.8020	1.1054	1.1054	3.0439	3.0439
C5	1.8247	2.6903	2.6903	2.8570		3.8020	1.1059	3.0439	3.0439	1.1054	1.1054
H6	2.3641	2.9207	2.9207	1.1059	3.8020		4.6316	1.8155	1.8155	4.0418	4.0418
H7	2.3641	2.9207	2.9207	3.8020	1.1059	4.6316		4.0418	4.0418	1.8155	1.8155
H8	2.4274	3.6197	2.8818	1.1054	3.0439	1.8155	4.0418		1.8345	3.3603	2.8154
H9	2.4274	2.8818	3.6197	1.1054	3.0439	1.8155	4.0418	1.8345		2.8154	3.3603
H10	2.4274	2.8818	3.6197	3.0439	1.1054	4.0418	1.8155	3.3603	2.8154		1.8345
H11	2.4274	3.6197	2.8818	3.0439	1.1054	4.0418	1.8155	2.8154	3.3603	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.878	S1	C4	H8	109.410
S1	C4	H9	109.410	S1	C5	H7	104.878
S1	C5	H10	109.410	S1	C5	H11	109.410
O2	S1	O3	121.498	O2	S1	C4	107.699
O2	S1	C5	107.699	O3	S1	C4	107.699
O3	S1	C5	107.699	C4	S1	C5	103.049
H6	C4	H8	110.366	H6	C4	H9	110.366
H7	C5	H10	110.366	H7	C5	H11	110.366
H8	C4	H9	112.150	H10	C5	H11	112.150

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.667
2	O	-0.417
3	O	-0.417
4	C	-0.162
5	C	-0.162
6	H	0.095
7	H	0.095
8	H	0.075
9	H	0.075
10	H	0.075
11	H	0.075

<r²>	132.094
(<r²>)^1/2	11.493

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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