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	hartrees
Energy at 0K	-628.081855
Energy at 298.15K
HF Energy	-628.081855
Nuclear repulsion energy	273.385534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3060	0.17
2	A₁	3082	2957	1.24
3	A₁	1454	1395	5.77
4	A₁	1356	1301	25.28
5	A₁	1155	1108	184.75
6	A₁	1013	972	1.46
7	A₁	687	659	10.92
8	A₁	481	462	27.84
9	A₁	271	260	2.64
10	A₂	3194	3065	0.00
11	A₂	1439	1380	0.00
12	A₂	932	894	0.00
13	A₂	292	280	0.00
14	A₂	183	176	0.00
15	B₁	3198	3068	1.15
16	B₁	1455	1396	13.61
17	B₁	1348	1294	245.67
18	B₁	996	955	1.83
19	B₁	356	342	0.54
20	B₁	216	207	0.68
21	B₂	3188	3058	1.03
22	B₂	3079	2954	0.31
23	B₂	1443	1384	7.57
24	B₂	1336	1282	22.74
25	B₂	951	913	75.63
26	B₂	749	719	44.25
27	B₂	454	436	39.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.190
O2	-1.265	0.000	0.910
O3	1.265	0.000	0.910
C4	0.000	1.406	-0.914
C5	0.000	-1.406	-0.914
H6	0.000	2.284	-0.267
H7	0.000	-2.284	-0.267
H8	0.903	1.393	-1.524
H9	-0.903	1.393	-1.524
H10	-0.903	-1.393	-1.524
H11	0.903	-1.393	-1.524

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4555	1.4555	1.7880	1.7880	2.3293	2.3293	2.3858	2.3858	2.3858	2.3858
O2	1.4555		2.5298	2.6278	2.6278	2.8639	2.8639	3.5444	2.8272	2.8272	3.5444
O3	1.4555	2.5298		2.6278	2.6278	2.8639	2.8639	2.8272	3.5444	3.5444	2.8272
C4	1.7880	2.6278	2.6278		2.8129	1.0907	3.7470	1.0898	1.0898	3.0039	3.0039
C5	1.7880	2.6278	2.6278	2.8129		3.7470	1.0907	3.0039	3.0039	1.0898	1.0898
H6	2.3293	2.8639	2.8639	1.0907	3.7470		4.5684	1.7862	1.7862	3.9895	3.9895
H7	2.3293	2.8639	2.8639	3.7470	1.0907	4.5684		3.9895	3.9895	1.7862	1.7862
H8	2.3858	3.5444	2.8272	1.0898	3.0039	1.7862	3.9895		1.8065	3.3201	2.7857
H9	2.3858	2.8272	3.5444	1.0898	3.0039	1.7862	3.9895	1.8065		2.7857	3.3201
H10	2.3858	2.8272	3.5444	3.0039	1.0898	3.9895	1.7862	3.3201	2.7857		1.8065
H11	2.3858	3.5444	2.8272	3.0039	1.0898	3.9895	1.7862	2.7857	3.3201	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.458	S1	C4	H8	109.605
S1	C4	H9	109.605	S1	C5	H7	105.458
S1	C5	H10	109.605	S1	C5	H11	109.605
O2	S1	O3	120.694	O2	S1	C4	107.786
O2	S1	C5	107.786	O3	S1	C4	107.786
O3	S1	C5	107.786	C4	S1	C5	103.743
H6	C4	H8	110.006	H6	C4	H9	110.006
H7	C5	H10	110.006	H7	C5	H11	110.006
H8	C4	H9	111.956	H10	C5	H11	111.956

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

using model chemistry: PBE1PBE/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	0.908
2	O	-0.498
3	O	-0.498
4	C	-0.508
5	C	-0.508
6	H	0.202
7	H	0.202
8	H	0.175
9	H	0.175
10	H	0.175
11	H	0.175

<r²>	127.820
(<r²>)^1/2	11.306

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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