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	hartrees
Energy at 0K	-628.040410
Energy at 298.15K
HF Energy	-628.040410
Nuclear repulsion energy	269.562122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	3073	1.82
2	A₁	3001	2970	2.67
3	A₁	1427	1412	4.50
4	A₁	1317	1303	17.37
5	A₁	1092	1081	169.00
6	A₁	980	970	0.01
7	A₁	630	624	13.37
8	A₁	450	446	20.13
9	A₁	259	256	2.33
10	A₂	3108	3075	0.00
11	A₂	1412	1398	0.00
12	A₂	906	897	0.00
13	A₂	273	271	0.00
14	A₂	179	177	0.00
15	B₁	3112	3079	4.82
16	B₁	1430	1415	15.57
17	B₁	1278	1264	209.36
18	B₁	964	954	1.21
19	B₁	339	336	0.40
20	B₁	209	207	0.62
21	B₂	3104	3072	0.18
22	B₂	2999	2967	0.14
23	B₂	1416	1402	9.05
24	B₂	1296	1283	18.93
25	B₂	919	909	59.67
26	B₂	695	688	56.13
27	B₂	422	418	27.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.197
O2	-1.286	0.000	0.923
O3	1.286	0.000	0.923
C4	0.000	1.424	-0.931
C5	0.000	-1.424	-0.931
H6	0.000	2.310	-0.283
H7	0.000	-2.310	-0.283
H8	0.908	1.409	-1.546
H9	-0.908	1.409	-1.546
H10	-0.908	-1.409	-1.546
H11	0.908	-1.409	-1.546

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4767	1.4767	1.8163	1.8163	2.3589	2.3589	2.4185	2.4185	2.4185	2.4185
O2	1.4767		2.5724	2.6676	2.6676	2.9054	2.9054	3.5910	2.8675	2.8675	3.5910
O3	1.4767	2.5724		2.6676	2.6676	2.9054	2.9054	2.8675	3.5910	3.5910	2.8675
C4	1.8163	2.6676	2.6676		2.8471	1.0977	3.7889	1.0971	1.0971	3.0378	3.0378
C5	1.8163	2.6676	2.6676	2.8471		3.7889	1.0977	3.0378	3.0378	1.0971	1.0971
H6	2.3589	2.9054	2.9054	1.0977	3.7889		4.6191	1.7974	1.7974	4.0311	4.0311
H7	2.3589	2.9054	2.9054	3.7889	1.0977	4.6191		4.0311	4.0311	1.7974	1.7974
H8	2.4185	3.5910	2.8675	1.0971	3.0378	1.7974	4.0311		1.8167	3.3533	2.8185
H9	2.4185	2.8675	3.5910	1.0971	3.0378	1.7974	4.0311	1.8167		2.8185	3.3533
H10	2.4185	2.8675	3.5910	3.0378	1.0971	4.0311	1.7974	3.3533	2.8185		1.8167
H11	2.4185	3.5910	2.8675	3.0378	1.0971	4.0311	1.7974	2.8185	3.3533	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.426	S1	C4	H8	109.753
S1	C4	H9	109.753	S1	C5	H7	105.426
S1	C5	H10	109.753	S1	C5	H11	109.753
O2	S1	O3	121.149	O2	S1	C4	107.765
O2	S1	C5	107.765	O3	S1	C4	107.765
O3	S1	C5	107.765	C4	S1	C5	103.215
H6	C4	H8	109.965	H6	C4	H9	109.965
H7	C5	H10	109.965	H7	C5	H11	109.965
H8	C4	H9	111.784	H10	C5	H11	111.784

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

using model chemistry: PBEPBE/6-311G*

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	0.880
2	O	-0.444
3	O	-0.444
4	C	-0.812
5	C	-0.812
6	H	0.291
7	H	0.291
8	H	0.263
9	H	0.263
10	H	0.263
11	H	0.263

<r²>	130.977
(<r²>)^1/2	11.445

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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