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	hartrees
Energy at 0K	-628.433262
Energy at 298.15K
HF Energy	-628.433262
Nuclear repulsion energy	271.092928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3069	2.39
2	A₁	3013	2967	3.40
3	A₁	1431	1409	2.38
4	A₁	1306	1286	11.85
5	A₁	1103	1086	147.34
6	A₁	981	966	0.01
7	A₁	624	615	12.91
8	A₁	457	450	18.04
9	A₁	259	255	2.37
10	A₂	3117	3069	0.00
11	A₂	1420	1398	0.00
12	A₂	908	894	0.00
13	A₂	278	274	0.00
14	A₂	170	167	0.00
15	B₁	3121	3073	4.62
16	B₁	1437	1415	6.46
17	B₁	1279	1259	231.08
18	B₁	960	946	0.19
19	B₁	339	334	0.20
20	B₁	203	200	0.33
21	B₂	3116	3068	0.12
22	B₂	3010	2964	0.24
23	B₂	1421	1399	5.95
24	B₂	1290	1270	7.66
25	B₂	916	902	50.52
26	B₂	690	680	49.92
27	B₂	427	420	25.34

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.194
O2	-1.272	0.000	0.923
O3	1.272	0.000	0.923
C4	0.000	1.419	-0.929
C5	0.000	-1.419	-0.929
H6	0.000	2.300	-0.284
H7	0.000	-2.300	-0.284
H8	0.904	1.390	-1.538
H9	-0.904	1.390	-1.538
H10	-0.904	-1.390	-1.538
H11	0.904	-1.390	-1.538

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4666	1.4666	1.8099	1.8099	2.3490	2.3490	2.3979	2.3979	2.3979	2.3979
O2	1.4666		2.5449	2.6579	2.6579	2.8924	2.8924	3.5677	2.8507	2.8507	3.5677
O3	1.4666	2.5449		2.6579	2.6579	2.8924	2.8924	2.8507	3.5677	3.5677	2.8507
C4	1.8099	2.6579	2.6579		2.8388	1.0913	3.7747	1.0908	1.0908	3.0136	3.0136
C5	1.8099	2.6579	2.6579	2.8388		3.7747	1.0913	3.0136	3.0136	1.0908	1.0908
H6	2.3490	2.8924	2.8924	1.0913	3.7747		4.5996	1.7939	1.7939	4.0006	4.0006
H7	2.3490	2.8924	2.8924	3.7747	1.0913	4.5996		4.0006	4.0006	1.7939	1.7939
H8	2.3979	3.5677	2.8507	1.0908	3.0136	1.7939	4.0006		1.8085	3.3165	2.7800
H9	2.3979	2.8507	3.5677	1.0908	3.0136	1.7939	4.0006	1.8085		2.7800	3.3165
H10	2.3979	2.8507	3.5677	3.0136	1.0908	4.0006	1.7939	3.3165	2.7800		1.8085
H11	2.3979	3.5677	2.8507	3.0136	1.0908	4.0006	1.7939	2.7800	3.3165	1.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.433	S1	C4	H8	108.990
S1	C4	H9	108.990	S1	C5	H7	105.433
S1	C5	H10	108.990	S1	C5	H11	108.990
O2	S1	O3	120.365	O2	S1	C4	107.969
O2	S1	C5	107.969	O3	S1	C4	107.969
O3	S1	C5	107.969	C4	S1	C5	103.306
H6	C4	H8	110.599	H6	C4	H9	110.599
H7	C5	H10	110.599	H7	C5	H11	110.599
H8	C4	H9	111.994	H10	C5	H11	111.994

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

using model chemistry: B97D3/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	2.150
2	O	-0.964
3	O	-0.964
4	C	-0.523
5	C	-0.523
6	H	0.120
7	H	0.120
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	129.563
(<r²>)^1/2	11.383

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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