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	hartrees
Energy at 0K	-628.251416
Energy at 298.15K
HF Energy	-627.907951
Nuclear repulsion energy	273.028104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3056	0.51
2	A₁	3077	2957	2.02
3	A₁	1474	1416	3.22
4	A₁	1357	1304	14.57
5	A₁	1140	1095	152.87
6	A₁	1013	974	0.00
7	A₁	672	646	9.78
8	A₁	474	455	23.16
9	A₁	265	255	2.45
10	A₂	3183	3059	0.00
11	A₂	1462	1405	0.00
12	A₂	939	903	0.00
13	A₂	290	279	0.00
14	A₂	179	172	0.00
15	B₁	3187	3063	1.28
16	B₁	1479	1421	7.75
17	B₁	1317	1265	242.72
18	B₁	994	955	0.37
19	B₁	351	337	0.39
20	B₁	211	202	0.35
21	B₂	3179	3055	0.81
22	B₂	3075	2955	0.06
23	B₂	1464	1407	6.02
24	B₂	1341	1289	11.09
25	B₂	949	912	56.61
26	B₂	739	711	40.30
27	B₂	445	428	33.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.188
O2	-1.265	0.000	0.916
O3	1.265	0.000	0.916
C4	0.000	1.410	-0.917
C5	0.000	-1.410	-0.917
H6	0.000	2.284	-0.272
H7	0.000	-2.284	-0.272
H8	0.900	1.387	-1.525
H9	-0.900	1.387	-1.525
H10	-0.900	-1.387	-1.525
H11	0.900	-1.387	-1.525

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4591	1.4591	1.7910	1.7910	2.3295	2.3295	2.3800	2.3800	2.3800	2.3800
O2	1.4591		2.5290	2.6354	2.6354	2.8678	2.8678	3.5444	2.8302	2.8302	3.5444
O3	1.4591	2.5290		2.6354	2.6354	2.8678	2.8678	2.8302	3.5444	3.5444	2.8302
C4	1.7910	2.6354	2.6354		2.8191	1.0868	3.7493	1.0859	1.0859	2.9997	2.9997
C5	1.7910	2.6354	2.6354	2.8191		3.7493	1.0868	2.9997	2.9997	1.0859	1.0859
H6	2.3295	2.8678	2.8678	1.0868	3.7493		4.5676	1.7844	1.7844	3.9815	3.9815
H7	2.3295	2.8678	2.8678	3.7493	1.0868	4.5676		3.9815	3.9815	1.7844	1.7844
H8	2.3800	3.5444	2.8302	1.0859	2.9997	1.7844	3.9815		1.8001	3.3065	2.7736
H9	2.3800	2.8302	3.5444	1.0859	2.9997	1.7844	3.9815	1.8001		2.7736	3.3065
H10	2.3800	2.8302	3.5444	2.9997	1.0859	3.9815	1.7844	3.3065	2.7736		1.8001
H11	2.3800	3.5444	2.8302	2.9997	1.0859	3.9815	1.7844	2.7736	3.3065	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.462	S1	C4	H8	109.174
S1	C4	H9	109.174	S1	C5	H7	105.462
S1	C5	H10	109.174	S1	C5	H11	109.174
O2	S1	O3	120.141	O2	S1	C4	107.928
O2	S1	C5	107.928	O3	S1	C4	107.928
O3	S1	C5	107.928	C4	S1	C5	103.813
H6	C4	H8	110.425	H6	C4	H9	110.425
H7	C5	H10	110.425	H7	C5	H11	110.425
H8	C4	H9	111.961	H10	C5	H11	111.961

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	2.090
2	O	-0.929
3	O	-0.929
4	C	-0.887
5	C	-0.887
6	H	0.241
7	H	0.241
8	H	0.265
9	H	0.265
10	H	0.265
11	H	0.265

	x	y	z
x	7.730	0.000	-0.000
y	0.000	8.529	0.000
z	-0.000	0.000	7.955

<r²>	128.208
(<r²>)^1/2	11.323

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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