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	hartrees
Energy at 0K	-624.578399
Energy at 298.15K
HF Energy	-624.396679
Nuclear repulsion energy	256.436318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3233	0.02
2	A₁	3120	3120	1.10
3	A₁	1526	1526	4.51
4	A₁	1402	1402	8.23
5	A₁	1067	1067	57.35
6	A₁	912	912	32.50
7	A₁	557	557	22.61
8	A₁	402	402	14.92
9	A₁	243	243	1.56
10	A₂	3233	3233	0.00
11	A₂	1526	1526	0.00
12	A₂	952	952	0.00
13	A₂	200	200	0.00
14	A₂	135	135	0.00
15	B₁	3236	3236	0.31
16	B₁	1540	1540	29.75
17	B₁	1153	1153	73.68
18	B₁	973	973	0.11
19	B₁	280	280	2.22
20	B₁	166	166	0.41
21	B₂	3232	3232	0.48
22	B₂	3117	3117	0.06
23	B₂	1515	1515	14.64
24	B₂	1378	1378	3.25
25	B₂	966	966	21.22
26	B₂	628	628	70.33
27	B₂	317	317	26.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.205
O2	-1.377	0.000	1.006
O3	1.377	0.000	1.006
C4	0.000	1.448	-1.010
C5	0.000	-1.448	-1.010
H6	0.000	2.353	-0.406
H7	0.000	-2.353	-0.406
H8	0.905	1.375	-1.609
H9	-0.905	1.375	-1.609
H10	-0.905	-1.375	-1.609
H11	0.905	-1.375	-1.609

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5928	1.5928	1.8903	1.8903	2.4311	2.4311	2.4498	2.4498	2.4498	2.4498
O2	1.5928		2.7537	2.8384	2.8384	3.0701	3.0701	3.7333	2.9919	2.9919	3.7333
O3	1.5928	2.7537		2.8384	2.8384	3.0701	3.0701	2.9919	3.7333	3.7333	2.9919
C4	1.8903	2.8384	2.8384		2.8964	1.0881	3.8490	1.0880	1.0880	3.0250	3.0250
C5	1.8903	2.8384	2.8384	2.8964		3.8490	1.0881	3.0250	3.0250	1.0880	1.0880
H6	2.4311	3.0701	3.0701	1.0881	3.8490		4.7062	1.7954	1.7954	4.0211	4.0211
H7	2.4311	3.0701	3.0701	3.8490	1.0881	4.7062		4.0211	4.0211	1.7954	1.7954
H8	2.4498	3.7333	2.9919	1.0880	3.0250	1.7954	4.0211		1.8105	3.2931	2.7507
H9	2.4498	2.9919	3.7333	1.0880	3.0250	1.7954	4.0211	1.8105		2.7507	3.2931
H10	2.4498	2.9919	3.7333	3.0250	1.0880	4.0211	1.7954	3.2931	2.7507		1.8105
H11	2.4498	3.7333	2.9919	3.0250	1.0880	4.0211	1.7954	2.7507	3.2931	1.8105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.272	S1	C4	H8	107.613
S1	C4	H9	107.613	S1	C5	H7	106.272
S1	C5	H10	107.613	S1	C5	H11	107.613
O2	S1	O3	119.626	O2	S1	C4	108.855
O2	S1	C5	108.855	O3	S1	C4	108.855
O3	S1	C5	108.855	C4	S1	C5	100.011
H6	C4	H8	111.190	H6	C4	H9	111.190
H7	C5	H10	111.190	H7	C5	H11	111.190
H8	C4	H9	112.624	H10	C5	H11	112.624

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

using model chemistry: B2PLYP/3-21G

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	1.372
2	O	-0.571
3	O	-0.571
4	C	-0.876
5	C	-0.876
6	H	0.272
7	H	0.272
8	H	0.245
9	H	0.245
10	H	0.245
11	H	0.245

<r²>	141.727
(<r²>)^1/2	11.905

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

using model chemistry: B2PLYP/3-21G

States and conformations

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