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	hartrees
Energy at 0K	-628.560192
Energy at 298.15K
HF Energy	-628.560192
Nuclear repulsion energy	272.424149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3057	2.03
2	A₁	3057	2960	2.33
3	A₁	1469	1422	2.48
4	A₁	1343	1300	14.34
5	A₁	1142	1105	150.93
6	A₁	1002	970	0.30
7	A₁	652	632	11.67
8	A₁	467	453	21.42
9	A₁	253	245	2.25
10	A₂	3161	3061	0.00
11	A₂	1459	1413	0.00
12	A₂	924	895	0.00
13	A₂	277	268	0.00
14	A₂	170	164	0.00
15	B₁	3165	3065	4.43
16	B₁	1475	1429	6.45
17	B₁	1329	1287	215.75
18	B₁	981	950	0.44
19	B₁	336	325	0.37
20	B₁	199	193	0.44
21	B₂	3156	3056	0.19
22	B₂	3055	2958	0.02
23	B₂	1459	1413	5.64
24	B₂	1326	1284	8.16
25	B₂	933	904	64.34
26	B₂	718	695	45.88
27	B₂	432	419	31.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.266	0.000	0.916
O3	1.266	0.000	0.916
C4	0.000	1.415	-0.921
C5	0.000	-1.415	-0.921
H6	0.000	2.290	-0.272
H7	0.000	-2.290	-0.272
H8	0.902	1.395	-1.529
H9	-0.902	1.395	-1.529
H10	-0.902	-1.395	-1.529
H11	0.902	-1.395	-1.529

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4591	1.4591	1.7995	1.7995	2.3364	2.3364	2.3910	2.3910	2.3910	2.3910
O2	1.4591		2.5321	2.6418	2.6418	2.8737	2.8737	3.5531	2.8383	2.8383	3.5531
O3	1.4591	2.5321		2.6418	2.6418	2.8737	2.8737	2.8383	3.5531	3.5531	2.8383
C4	1.7995	2.6418	2.6418		2.8309	1.0892	3.7621	1.0883	1.0883	3.0140	3.0140
C5	1.7995	2.6418	2.6418	2.8309		3.7621	1.0892	3.0140	3.0140	1.0883	1.0883
H6	2.3364	2.8737	2.8737	1.0892	3.7621		4.5805	1.7876	1.7876	3.9972	3.9972
H7	2.3364	2.8737	2.8737	3.7621	1.0892	4.5805		3.9972	3.9972	1.7876	1.7876
H8	2.3910	3.5531	2.8383	1.0883	3.0140	1.7876	3.9972		1.8044	3.3232	2.7906
H9	2.3910	2.8383	3.5531	1.0883	3.0140	1.7876	3.9972	1.8044		2.7906	3.3232
H10	2.3910	2.8383	3.5531	3.0140	1.0883	3.9972	1.7876	3.3232	2.7906		1.8044
H11	2.3910	3.5531	2.8383	3.0140	1.0883	3.9972	1.7876	2.7906	3.3232	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.300	S1	C4	H8	109.302
S1	C4	H9	109.302	S1	C5	H7	105.300
S1	C5	H10	109.302	S1	C5	H11	109.302
O2	S1	O3	120.381	O2	S1	C4	107.876
O2	S1	C5	107.876	O3	S1	C4	107.876
O3	S1	C5	107.876	C4	S1	C5	103.738
H6	C4	H8	110.357	H6	C4	H9	110.357
H7	C5	H10	110.357	H7	C5	H11	110.357
H8	C4	H9	111.996	H10	C5	H11	111.996

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

using model chemistry: TPSSh/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	0.771
2	O	-0.455
3	O	-0.455
4	C	-0.230
5	C	-0.230
6	H	0.112
7	H	0.112
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.094

<r²>	128.294
(<r²>)^1/2	11.327

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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