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	hartrees
Energy at 0K	-624.976573
Energy at 298.15K
HF Energy	-624.976573
Nuclear repulsion energy	251.569863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3121	0.61
2	A₁	3022	3005	1.52
3	A₁	1469	1461	3.65
4	A₁	1309	1302	4.57
5	A₁	996	990	51.48
6	A₁	862	858	25.74
7	A₁	489	487	22.91
8	A₁	370	367	7.12
9	A₁	221	220	1.35
10	A₂	3134	3117	0.00
11	A₂	1470	1462	0.00
12	A₂	882	877	0.00
13	A₂	182	181	0.00
14	A₂	117	116	0.00
15	B₁	3138	3121	3.06
16	B₁	1484	1476	23.33
17	B₁	1093	1087	65.20
18	B₁	905	900	0.05
19	B₁	255	254	0.99
20	B₁	143	143	0.28
21	B₂	3136	3119	0.08
22	B₂	3019	3002	0.03
23	B₂	1459	1451	12.04
24	B₂	1285	1278	0.42
25	B₂	895	890	17.03
26	B₂	544	541	69.61
27	B₂	285	283	14.77

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.221
O2	-1.393	0.000	1.028
O3	1.393	0.000	1.028
C4	0.000	1.487	-1.046
C5	0.000	-1.487	-1.046
H6	0.000	2.396	-0.433
H7	0.000	-2.396	-0.433
H8	0.915	1.398	-1.644
H9	-0.915	1.398	-1.644
H10	-0.915	-1.398	-1.644
H11	0.915	-1.398	-1.644

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6100	1.6100	1.9540	1.9540	2.4842	2.4842	2.5040	2.5040	2.5040	2.5040
O2	1.6100		2.7868	2.9076	2.9076	3.1337	3.1337	3.7973	3.0532	3.0532	3.7973
O3	1.6100	2.7868		2.9076	2.9076	3.1337	3.1337	3.0532	3.7973	3.7973	3.0532
C4	1.9540	2.9076	2.9076		2.9746	1.0960	3.9317	1.0963	1.0963	3.0856	3.0856
C5	1.9540	2.9076	2.9076	2.9746		3.9317	1.0960	3.0856	3.0856	1.0963	1.0963
H6	2.4842	3.1337	3.1337	1.0960	3.9317		4.7927	1.8158	1.8158	4.0866	4.0866
H7	2.4842	3.1337	3.1337	3.9317	1.0960	4.7927		4.0866	4.0866	1.8158	1.8158
H8	2.5040	3.7973	3.0532	1.0963	3.0856	1.8158	4.0866		1.8292	3.3417	2.7966
H9	2.5040	3.0532	3.7973	1.0963	3.0856	1.8158	4.0866	1.8292		2.7966	3.3417
H10	2.5040	3.0532	3.7973	3.0856	1.0963	4.0866	1.8158	3.3417	2.7966		1.8292
H11	2.5040	3.7973	3.0532	3.0856	1.0963	4.0866	1.8158	2.7966	3.3417	1.8292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.603	S1	C4	H8	106.969
S1	C4	H9	106.969	S1	C5	H7	105.603
S1	C5	H10	106.969	S1	C5	H11	106.969
O2	S1	O3	119.871	O2	S1	C4	108.960
O2	S1	C5	108.960	O3	S1	C4	108.960
O3	S1	C5	108.960	C4	S1	C5	99.136
H6	C4	H8	111.839	H6	C4	H9	111.839
H7	C5	H10	111.839	H7	C5	H11	111.839
H8	C4	H9	113.085	H10	C5	H11	113.085

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

using model chemistry: BLYP/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	1.197
2	O	-0.507
3	O	-0.507
4	C	-0.799
5	C	-0.799
6	H	0.251
7	H	0.251
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.228

<r²>	146.441
(<r²>)^1/2	12.101

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

using model chemistry: BLYP/3-21G

States and conformations

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