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	hartrees
Energy at 0K	-625.303704
Energy at 298.15K
HF Energy	-625.303704
Nuclear repulsion energy	271.482435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3037	1.62
2	A₁	3074	2958	1.50
3	A₁	1527	1469	3.97
4	A₁	1430	1376	19.07
5	A₁	1164	1120	160.19
6	A₁	1043	1004	0.00
7	A₁	668	643	17.08
8	A₁	486	467	20.94
9	A₁	286	276	2.50
10	A₂	3163	3043	0.00
11	A₂	1513	1456	0.00
12	A₂	976	938	0.00
13	A₂	276	266	0.00
14	A₂	195	188	0.00
15	B₁	3168	3048	4.77
16	B₁	1530	1472	18.39
17	B₁	1374	1322	173.62
18	B₁	1034	994	3.58
19	B₁	357	344	0.72
20	B₁	223	215	0.59
21	B₂	3156	3036	0.06
22	B₂	3071	2955	0.00
23	B₂	1516	1458	12.73
24	B₂	1415	1361	26.74
25	B₂	984	947	65.19
26	B₂	742	714	76.23
27	B₂	430	414	29.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.200
O2	-1.274	0.000	0.930
O3	1.274	0.000	0.930
C4	0.000	1.393	-0.934
C5	0.000	-1.393	-0.934
H6	0.000	2.301	-0.324
H7	0.000	-2.301	-0.324
H8	0.899	1.377	-1.555
H9	-0.899	1.377	-1.555
H10	-0.899	-1.377	-1.555
H11	0.899	-1.377	-1.555

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4682	1.4682	1.7966	1.7966	2.3596	2.3596	2.4053	2.4053	2.4053	2.4053
O2	1.4682		2.5481	2.6531	2.6531	2.9134	2.9134	3.5767	2.8658	2.8658	3.5767
O3	1.4682	2.5481		2.6531	2.6531	2.9134	2.9134	2.8658	3.5767	3.5767	2.8658
C4	1.7966	2.6531	2.6531		2.7860	1.0938	3.7437	1.0924	1.0924	2.9775	2.9775
C5	1.7966	2.6531	2.6531	2.7860		3.7437	1.0938	2.9775	2.9775	1.0924	1.0924
H6	2.3596	2.9134	2.9134	1.0938	3.7437		4.6012	1.7824	1.7824	3.9810	3.9810
H7	2.3596	2.9134	2.9134	3.7437	1.0938	4.6012		3.9810	3.9810	1.7824	1.7824
H8	2.4053	3.5767	2.8658	1.0924	2.9775	1.7824	3.9810		1.7975	3.2886	2.7539
H9	2.4053	2.8658	3.5767	1.0924	2.9775	1.7824	3.9810	1.7975		2.7539	3.2886
H10	2.4053	2.8658	3.5767	2.9775	1.0924	3.9810	1.7824	3.2886	2.7539		1.7975
H11	2.4053	3.5767	2.8658	2.9775	1.0924	3.9810	1.7824	2.7539	3.2886	1.7975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.909	S1	C4	H8	110.336
S1	C4	H9	110.336	S1	C5	H7	106.909
S1	C5	H10	110.336	S1	C5	H11	110.336
O2	S1	O3	120.403	O2	S1	C4	108.291
O2	S1	C5	108.291	O3	S1	C4	108.291
O3	S1	C5	108.291	C4	S1	C5	101.671
H6	C4	H8	109.232	H6	C4	H9	109.232
H7	C5	H10	109.232	H7	C5	H11	109.232
H8	C4	H9	110.708	H10	C5	H11	110.708

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

using model chemistry: B3LYP/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	1.172
2	O	-0.464
3	O	-0.464
4	C	-0.838
5	C	-0.838
6	H	0.256
7	H	0.256
8	H	0.230
9	H	0.230
10	H	0.230
11	H	0.230

<r²>	128.947
(<r²>)^1/2	11.356

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

using model chemistry: B3LYP/3-21G*

States and conformations

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