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	hartrees
Energy at 0K	-628.028155
Energy at 298.15K
HF Energy	-627.760365
Nuclear repulsion energy	271.532345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3222	0.63
2	A₁	3111	3111	1.53
3	A₁	1497	1497	2.48
4	A₁	1394	1394	12.52
5	A₁	1146	1146	157.21
6	A₁	1030	1030	0.25
7	A₁	683	683	11.37
8	A₁	479	479	24.69
9	A₁	270	270	2.32
10	A₂	3222	3222	0.00
11	A₂	1484	1484	0.00
12	A₂	963	963	0.00
13	A₂	284	284	0.00
14	A₂	189	189	0.00
15	B₁	3225	3225	2.90
16	B₁	1500	1500	10.80
17	B₁	1337	1337	206.43
18	B₁	1019	1019	0.67
19	B₁	359	359	0.83
20	B₁	219	219	0.45
21	B₂	3221	3221	0.47
22	B₂	3109	3109	0.03
23	B₂	1488	1488	7.23
24	B₂	1376	1376	11.23
25	B₂	973	973	62.28
26	B₂	757	757	50.24
27	B₂	443	443	35.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.192
O2	-1.279	0.000	0.917
O3	1.279	0.000	0.917
C4	0.000	1.412	-0.920
C5	0.000	-1.412	-0.920
H6	0.000	2.295	-0.284
H7	0.000	-2.295	-0.284
H8	0.900	1.394	-1.533
H9	-0.900	1.394	-1.533
H10	-0.900	-1.394	-1.533
H11	0.900	-1.394	-1.533

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4701	1.4701	1.7975	1.7975	2.3437	2.3437	2.3931	2.3931	2.3931	2.3931
O2	1.4701		2.5585	2.6464	2.6464	2.8885	2.8885	3.5621	2.8435	2.8435	3.5621
O3	1.4701	2.5585		2.6464	2.6464	2.8885	2.8885	2.8435	3.5621	3.5621	2.8435
C4	1.7975	2.6464	2.6464		2.8234	1.0888	3.7609	1.0883	1.0883	3.0091	3.0091
C5	1.7975	2.6464	2.6464	2.8234		3.7609	1.0888	3.0091	3.0091	1.0883	1.0883
H6	2.3437	2.8885	2.8885	1.0888	3.7609		4.5897	1.7837	1.7837	3.9969	3.9969
H7	2.3437	2.8885	2.8885	3.7609	1.0888	4.5897		3.9969	3.9969	1.7837	1.7837
H8	2.3931	3.5621	2.8435	1.0883	3.0091	1.7837	3.9969		1.7990	3.3175	2.7874
H9	2.3931	2.8435	3.5621	1.0883	3.0091	1.7837	3.9969	1.7990		2.7874	3.3175
H10	2.3931	2.8435	3.5621	3.0091	1.0883	3.9969	1.7837	3.3175	2.7874		1.7990
H11	2.3931	3.5621	2.8435	3.0091	1.0883	3.9969	1.7837	2.7874	3.3175	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.966	S1	C4	H8	109.591
S1	C4	H9	109.591	S1	C5	H7	105.966
S1	C5	H10	109.591	S1	C5	H11	109.591
O2	S1	O3	120.965	O2	S1	C4	107.757
O2	S1	C5	107.757	O3	S1	C4	107.757
O3	S1	C5	107.757	C4	S1	C5	103.514
H6	C4	H8	110.029	H6	C4	H9	110.029
H7	C5	H10	110.029	H7	C5	H11	110.029
H8	C4	H9	111.483	H10	C5	H11	111.483

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

using model chemistry: B2PLYP/6-31G**

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	1.114
2	O	-0.541
3	O	-0.541
4	C	-0.519
5	C	-0.519
6	H	0.185
7	H	0.185
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159

<r²>	128.998
(<r²>)^1/2	11.358

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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