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	hartrees
Energy at 0K	-627.967764
Energy at 298.15K
HF Energy	-627.967764
Nuclear repulsion energy	267.076376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3100	0.27
2	A₁	2995	2978	2.13
3	A₁	1375	1367	2.94
4	A₁	1252	1245	12.45
5	A₁	1069	1063	138.74
6	A₁	946	940	0.22
7	A₁	617	614	14.12
8	A₁	432	429	19.08
9	A₁	248	247	2.07
10	A₂	3119	3101	0.00
11	A₂	1364	1356	0.00
12	A₂	862	857	0.00
13	A₂	261	260	0.00
14	A₂	158	157	0.00
15	B₁	3122	3104	1.52
16	B₁	1381	1373	7.23
17	B₁	1256	1249	181.07
18	B₁	920	915	0.60
19	B₁	321	319	0.56
20	B₁	188	187	0.58
21	B₂	3117	3099	1.10
22	B₂	2993	2975	0.04
23	B₂	1364	1356	7.75
24	B₂	1234	1227	8.06
25	B₂	881	876	58.71
26	B₂	673	669	57.60
27	B₂	404	402	27.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.197
O2	-1.307	0.000	0.930
O3	1.307	0.000	0.930
C4	0.000	1.428	-0.938
C5	0.000	-1.428	-0.938
H6	0.000	2.316	-0.279
H7	0.000	-2.316	-0.279
H8	0.917	1.407	-1.555
H9	-0.917	1.407	-1.555
H10	-0.917	-1.407	-1.555
H11	0.917	-1.407	-1.555

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4985	1.4985	1.8249	1.8249	2.3643	2.3643	2.4270	2.4270	2.4270	2.4270
O2	1.4985		2.6147	2.6906	2.6906	2.9211	2.9211	3.6195	2.8816	2.8816	3.6195
O3	1.4985	2.6147		2.6906	2.6906	2.9211	2.9211	2.8816	3.6195	3.6195	2.8816
C4	1.8249	2.6906	2.6906		2.8568	1.1059	3.8020	1.1053	1.1053	3.0430	3.0430
C5	1.8249	2.6906	2.6906	2.8568		3.8020	1.1059	3.0430	3.0430	1.1053	1.1053
H6	2.3643	2.9211	2.9211	1.1059	3.8020		4.6318	1.8155	1.8155	4.0409	4.0409
H7	2.3643	2.9211	2.9211	3.8020	1.1059	4.6318		4.0409	4.0409	1.8155	1.8155
H8	2.4270	3.6195	2.8816	1.1053	3.0430	1.8155	4.0409		1.8348	3.3590	2.8137
H9	2.4270	2.8816	3.6195	1.1053	3.0430	1.8155	4.0409	1.8348		2.8137	3.3590
H10	2.4270	2.8816	3.6195	3.0430	1.1053	4.0409	1.8155	3.3590	2.8137		1.8348
H11	2.4270	3.6195	2.8816	3.0430	1.1053	4.0409	1.8155	2.8137	3.3590	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.883	S1	C4	H8	109.372
S1	C4	H9	109.372	S1	C5	H7	104.883
S1	C5	H10	109.372	S1	C5	H11	109.372
O2	S1	O3	121.484	O2	S1	C4	107.709
O2	S1	C5	107.709	O3	S1	C4	107.709
O3	S1	C5	107.709	C4	S1	C5	103.022
H6	C4	H8	110.381	H6	C4	H9	110.381
H7	C5	H10	110.381	H7	C5	H11	110.381
H8	C4	H9	112.187	H10	C5	H11	112.187

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.667
2	O	-0.417
3	O	-0.417
4	C	-0.162
5	C	-0.162
6	H	0.095
7	H	0.095
8	H	0.075
9	H	0.075
10	H	0.075
11	H	0.075

<r²>	132.093
(<r²>)^1/2	11.493

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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