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	hartrees
Energy at 0K	-628.135361
Energy at 298.15K
HF Energy	-628.135361
Nuclear repulsion energy	271.604233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3063	0.12
2	A₁	3081	2958	1.33
3	A₁	1453	1395	5.02
4	A₁	1351	1297	18.58
5	A₁	1133	1087	177.48
6	A₁	1009	969	0.09
7	A₁	674	647	10.75
8	A₁	465	447	28.14
9	A₁	261	251	2.78
10	A₂	3194	3066	0.00
11	A₂	1443	1385	0.00
12	A₂	934	897	0.00
13	A₂	289	278	0.00
14	A₂	178	171	0.00
15	B₁	3197	3070	0.84
16	B₁	1460	1402	9.36
17	B₁	1314	1261	259.61
18	B₁	989	950	0.48
19	B₁	351	337	0.85
20	B₁	214	206	0.56
21	B₂	3189	3062	0.94
22	B₂	3079	2956	0.35
23	B₂	1442	1384	6.93
24	B₂	1332	1278	17.12
25	B₂	946	908	65.39
26	B₂	740	710	45.98
27	B₂	443	425	39.72

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.188
O2	-1.276	0.000	0.918
O3	1.276	0.000	0.918
C4	0.000	1.415	-0.919
C5	0.000	-1.415	-0.919
H6	0.000	2.291	-0.271
H7	0.000	-2.291	-0.271
H8	0.902	1.396	-1.528
H9	-0.902	1.396	-1.528
H10	-0.902	-1.396	-1.528
H11	0.902	-1.396	-1.528

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4704	1.4704	1.7965	1.7965	2.3362	2.3362	2.3892	2.3892	2.3892	2.3892
O2	1.4704		2.5530	2.6467	2.6467	2.8792	2.8792	3.5607	2.8411	2.8411	3.5607
O3	1.4704	2.5530		2.6467	2.6467	2.8792	2.8792	2.8411	3.5607	3.5607	2.8411
C4	1.7965	2.6467	2.6467		2.8295	1.0895	3.7616	1.0887	1.0887	3.0143	3.0143
C5	1.7965	2.6467	2.6467	2.8295		3.7616	1.0895	3.0143	3.0143	1.0887	1.0887
H6	2.3362	2.8792	2.8792	1.0895	3.7616		4.5812	1.7872	1.7872	3.9983	3.9983
H7	2.3362	2.8792	2.8792	3.7616	1.0895	4.5812		3.9983	3.9983	1.7872	1.7872
H8	2.3892	3.5607	2.8411	1.0887	3.0143	1.7872	3.9983		1.8046	3.3247	2.7923
H9	2.3892	2.8411	3.5607	1.0887	3.0143	1.7872	3.9983	1.8046		2.7923	3.3247
H10	2.3892	2.8411	3.5607	3.0143	1.0887	3.9983	1.7872	3.3247	2.7923		1.8046
H11	2.3892	3.5607	2.8411	3.0143	1.0887	3.9983	1.7872	2.7923	3.3247	1.8046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.458	S1	C4	H8	109.347
S1	C4	H9	109.347	S1	C5	H7	105.458
S1	C5	H10	109.347	S1	C5	H11	109.347
O2	S1	O3	120.486	O2	S1	C4	107.811
O2	S1	C5	107.811	O3	S1	C4	107.811
O3	S1	C5	107.811	C4	S1	C5	103.908
H6	C4	H8	110.267	H6	C4	H9	110.267
H7	C5	H10	110.267	H7	C5	H11	110.267
H8	C4	H9	111.943	H10	C5	H11	111.943

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

using model chemistry: HSEh1PBE/TZVP

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	0.625
2	O	-0.392
3	O	-0.392
4	C	-0.405
5	C	-0.405
6	H	0.177
7	H	0.177
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153

<r²>	129.107
(<r²>)^1/2	11.363

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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