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	hartrees
Energy at 0K	-56.733825
Energy at 298.15K
HF Energy	-56.733825
Nuclear repulsion energy	101.326812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3254	3.19
2	A₁	3103	3103	21.26
3	A₁	1458	1458	11.24
4	A₁	1386	1386	0.96
5	A₁	1066	1066	44.76
6	A₁	749	749	30.80
7	A₁	596	596	0.06
8	A₁	300	300	23.96
9	A₁	211	211	4.72
10	A₂	3256	3256	0.00
11	A₂	1475	1475	0.00
12	A₂	985	985	0.00
13	A₂	222	222	0.00
14	A₂	131	131	0.00
15	B₁	3257	3257	9.32
16	B₁	1483	1483	32.09
17	B₁	1060	1060	40.04
18	B₁	842	842	24.87
19	B₁	260	260	0.72
20	B₁	161	161	0.67
21	B₂	3252	3252	0.00
22	B₂	3102	3102	13.69
23	B₂	1449	1449	14.95
24	B₂	1357	1357	0.00
25	B₂	975	975	12.76
26	B₂	690	690	8.94
27	B₂	304	304	47.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.167
O2	-1.455	0.000	0.986
O3	1.455	0.000	0.986
C4	0.000	1.506	-0.968
C5	0.000	-1.506	-0.968
H6	0.000	2.363	-0.286
H7	0.000	-2.363	-0.286
H8	0.916	1.472	-1.569
H9	-0.916	1.472	-1.569
H10	-0.916	-1.472	-1.569
H11	0.916	-1.472	-1.569

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6697	1.6697	1.8858	1.8858	2.4060	2.4060	2.4532	2.4532	2.4532	2.4532
O2	1.6697		2.9101	2.8642	2.8642	3.0528	3.0528	3.7835	2.9977	2.9977	3.7835
O3	1.6697	2.9101		2.8642	2.8642	3.0528	3.0528	2.9977	3.7835	3.7835	2.9977
C4	1.8858	2.8642	2.8642		3.0119	1.0948	3.9283	1.0958	1.0958	3.1726	3.1726
C5	1.8858	2.8642	2.8642	3.0119		3.9283	1.0948	3.1726	3.1726	1.0958	1.0958
H6	2.4060	3.0528	3.0528	1.0948	3.9283		4.7256	1.8104	1.8104	4.1456	4.1456
H7	2.4060	3.0528	3.0528	3.9283	1.0948	4.7256		4.1456	4.1456	1.8104	1.8104
H8	2.4532	3.7835	2.9977	1.0958	3.1726	1.8104	4.1456		1.8310	3.4662	2.9432
H9	2.4532	2.9977	3.7835	1.0958	3.1726	1.8104	4.1456	1.8310		2.9432	3.4662
H10	2.4532	2.9977	3.7835	3.1726	1.0958	4.1456	1.8104	3.4662	2.9432		1.8310
H11	2.4532	3.7835	2.9977	3.1726	1.0958	4.1456	1.8104	2.9432	3.4662	1.8310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.499	S1	C4	H8	107.770
S1	C4	H9	107.770	S1	C5	H7	104.499
S1	C5	H10	107.770	S1	C5	H11	107.770
O2	S1	O3	121.254	O2	S1	C4	107.172
O2	S1	C5	107.172	O3	S1	C4	107.172
O3	S1	C5	107.172	C4	S1	C5	105.986
H6	C4	H8	111.471	H6	C4	H9	111.471
H7	C5	H10	111.471	H7	C5	H11	111.471
H8	C4	H9	113.330	H10	C5	H11	113.330

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

using model chemistry: wB97X-D/CEP-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	0.577
2	O	-0.490
3	O	-0.490
4	C	-0.439
5	C	-0.439
6	H	0.245
7	H	0.245
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198

<r²>	120.300
(<r²>)^1/2	10.968

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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