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	hartrees
Energy at 0K	-628.043577
Energy at 298.15K
HF Energy	-627.770441
Nuclear repulsion energy	271.141319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3064	0.34
2	A₁	3105	2957	2.44
3	A₁	1486	1415	4.13
4	A₁	1386	1320	9.74
5	A₁	1127	1073	169.60
6	A₁	1024	975	3.38
7	A₁	675	643	8.27
8	A₁	466	444	26.36
9	A₁	266	254	2.37
10	A₂	3217	3064	0.00
11	A₂	1476	1405	0.00
12	A₂	960	914	0.00
13	A₂	288	274	0.00
14	A₂	190	181	0.00
15	B₁	3221	3068	1.42
16	B₁	1491	1420	12.61
17	B₁	1296	1234	259.94
18	B₁	1013	965	0.04
19	B₁	352	336	1.30
20	B₁	221	210	0.41
21	B₂	3216	3063	0.79
22	B₂	3102	2955	0.03
23	B₂	1477	1407	7.46
24	B₂	1367	1302	10.49
25	B₂	968	921	51.74
26	B₂	753	717	47.60
27	B₂	441	420	37.85

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.282	0.000	0.918
O3	1.282	0.000	0.918
C4	0.000	1.416	-0.920
C5	0.000	-1.416	-0.920
H6	0.000	2.296	-0.278
H7	0.000	-2.296	-0.278
H8	0.901	1.396	-1.530
H9	-0.901	1.396	-1.530
H10	-0.901	-1.396	-1.530
H11	0.901	-1.396	-1.530

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4743	1.4743	1.7982	1.7982	2.3427	2.3427	2.3907	2.3907	2.3907	2.3907
O2	1.4743		2.5633	2.6501	2.6501	2.8882	2.8882	3.5643	2.8432	2.8432	3.5643
O3	1.4743	2.5633		2.6501	2.6501	2.8882	2.8882	2.8432	3.5643	3.5643	2.8432
C4	1.7982	2.6501	2.6501		2.8314	1.0893	3.7665	1.0888	1.0888	3.0147	3.0147
C5	1.7982	2.6501	2.6501	2.8314		3.7665	1.0893	3.0147	3.0147	1.0888	1.0888
H6	2.3427	2.8882	2.8882	1.0893	3.7665		4.5914	1.7864	1.7864	4.0008	4.0008
H7	2.3427	2.8882	2.8882	3.7665	1.0893	4.5914		4.0008	4.0008	1.7864	1.7864
H8	2.3907	3.5643	2.8432	1.0888	3.0147	1.7864	4.0008		1.8027	3.3227	2.7911
H9	2.3907	2.8432	3.5643	1.0888	3.0147	1.7864	4.0008	1.8027		2.7911	3.3227
H10	2.3907	2.8432	3.5643	3.0147	1.0888	4.0008	1.7864	3.3227	2.7911		1.8027
H11	2.3907	3.5643	2.8432	3.0147	1.0888	4.0008	1.7864	2.7911	3.3227	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.822	S1	C4	H8	109.335
S1	C4	H9	109.335	S1	C5	H7	105.822
S1	C5	H10	109.335	S1	C5	H11	109.335
O2	S1	O3	120.760	O2	S1	C4	107.742
O2	S1	C5	107.742	O3	S1	C4	107.742
O3	S1	C5	107.742	C4	S1	C5	103.867
H6	C4	H8	110.204	H6	C4	H9	110.204
H7	C5	H10	110.204	H7	C5	H11	110.204
H8	C4	H9	111.761	H10	C5	H11	111.761

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

using model chemistry: B2PLYP/6-31+G**

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	1.095
2	O	-0.627
3	O	-0.627
4	C	-0.509
5	C	-0.509
6	H	0.212
7	H	0.212
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189

<r²>	129.730
(<r²>)^1/2	11.390

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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