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	hartrees
Energy at 0K	-628.565690
Energy at 298.15K
HF Energy	-628.565690
Nuclear repulsion energy	272.257012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3047	1.58
2	A₁	3056	2949	2.68
3	A₁	1469	1418	2.67
4	A₁	1343	1296	12.78
5	A₁	1131	1092	152.52
6	A₁	1002	967	0.02
7	A₁	651	628	10.13
8	A₁	464	448	21.01
9	A₁	253	244	2.32
10	A₂	3158	3049	0.00
11	A₂	1458	1408	0.00
12	A₂	925	892	0.00
13	A₂	277	267	0.00
14	A₂	177	171	0.00
15	B₁	3162	3052	3.34
16	B₁	1475	1423	6.92
17	B₁	1311	1265	238.53
18	B₁	980	946	0.31
19	B₁	336	324	0.29
20	B₁	203	196	0.35
21	B₂	3156	3046	0.36
22	B₂	3053	2947	0.01
23	B₂	1459	1409	5.70
24	B₂	1327	1281	7.70
25	B₂	934	901	56.82
26	B₂	717	692	41.60
27	B₂	432	416	30.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.267	0.000	0.917
O3	1.267	0.000	0.917
C4	0.000	1.417	-0.920
C5	0.000	-1.417	-0.920
H6	0.000	2.291	-0.270
H7	0.000	-2.291	-0.270
H8	0.902	1.396	-1.529
H9	-0.902	1.396	-1.529
H10	-0.902	-1.396	-1.529
H11	0.902	-1.396	-1.529

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4610	1.4610	1.7995	1.7995	2.3364	2.3364	2.3899	2.3899	2.3899	2.3899
O2	1.4610		2.5333	2.6435	2.6435	2.8743	2.8743	3.5543	2.8394	2.8394	3.5543
O3	1.4610	2.5333		2.6435	2.6435	2.8743	2.8743	2.8394	3.5543	3.5543	2.8394
C4	1.7995	2.6435	2.6435		2.8343	1.0891	3.7646	1.0884	1.0884	3.0159	3.0159
C5	1.7995	2.6435	2.6435	2.8343		3.7646	1.0891	3.0159	3.0159	1.0884	1.0884
H6	2.3364	2.8743	2.8743	1.0891	3.7646		4.5818	1.7888	1.7888	3.9986	3.9986
H7	2.3364	2.8743	2.8743	3.7646	1.0891	4.5818		3.9986	3.9986	1.7888	1.7888
H8	2.3899	3.5543	2.8394	1.0884	3.0159	1.7888	3.9986		1.8044	3.3237	2.7913
H9	2.3899	2.8394	3.5543	1.0884	3.0159	1.7888	3.9986	1.8044		2.7913	3.3237
H10	2.3899	2.8394	3.5543	3.0159	1.0884	3.9986	1.7888	3.3237	2.7913		1.8044
H11	2.3899	3.5543	2.8394	3.0159	1.0884	3.9986	1.7888	2.7913	3.3237	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.302	S1	C4	H8	109.206
S1	C4	H9	109.206	S1	C5	H7	105.302
S1	C5	H10	109.206	S1	C5	H11	109.206
O2	S1	O3	120.208	O2	S1	C4	107.888
O2	S1	C5	107.888	O3	S1	C4	107.888
O3	S1	C5	107.888	C4	S1	C5	103.911
H6	C4	H8	110.463	H6	C4	H9	110.463
H7	C5	H10	110.463	H7	C5	H11	110.463
H8	C4	H9	111.968	H10	C5	H11	111.968

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

using model chemistry: TPSSh/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	2.006
2	O	-0.955
3	O	-0.955
4	C	-0.372
5	C	-0.372
6	H	0.096
7	H	0.096
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114

<r²>	128.605
(<r²>)^1/2	11.340

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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