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	hartrees
Energy at 0K	-624.619835
Energy at 298.15K
HF Energy	-624.619835
Nuclear repulsion energy	254.119012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3119	0.02
2	A₁	3024	2997	0.67
3	A₁	1458	1445	4.58
4	A₁	1317	1305	10.91
5	A₁	1013	1004	62.90
6	A₁	892	884	21.47
7	A₁	526	521	22.53
8	A₁	386	382	9.92
9	A₁	229	227	1.50
10	A₂	3143	3115	0.00
11	A₂	1457	1444	0.00
12	A₂	893	884	0.00
13	A₂	187	186	0.00
14	A₂	132	130	0.00
15	B₁	3147	3118	0.79
16	B₁	1473	1459	29.51
17	B₁	1128	1118	73.13
18	B₁	923	914	0.21
19	B₁	265	263	0.92
20	B₁	164	162	0.29
21	B₂	3146	3117	0.13
22	B₂	3022	2994	0.25
23	B₂	1446	1433	15.90
24	B₂	1293	1282	5.68
25	B₂	907	899	22.46
26	B₂	582	577	72.01
27	B₂	299	296	17.10

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.215
O2	-1.384	0.000	1.019
O3	1.384	0.000	1.019
C4	0.000	1.459	-1.030
C5	0.000	-1.459	-1.030
H6	0.000	2.374	-0.423
H7	0.000	-2.374	-0.423
H8	0.915	1.376	-1.633
H9	-0.915	1.376	-1.633
H10	-0.915	-1.376	-1.633
H11	0.915	-1.376	-1.633

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6007	1.6007	1.9174	1.9174	2.4587	2.4587	2.4785	2.4785	2.4785	2.4785
O2	1.6007		2.7682	2.8706	2.8706	3.1037	3.1037	3.7695	3.0238	3.0238	3.7695
O3	1.6007	2.7682		2.8706	2.8706	3.1037	3.1037	3.0238	3.7695	3.7695	3.0238
C4	1.9174	2.8706	2.8706		2.9171	1.0986	3.8808	1.0988	1.0988	3.0388	3.0388
C5	1.9174	2.8706	2.8706	2.9171		3.8808	1.0986	3.0388	3.0388	1.0988	1.0988
H6	2.4587	3.1037	3.1037	1.0986	3.8808		4.7490	1.8159	1.8159	4.0454	4.0454
H7	2.4587	3.1037	3.1037	3.8808	1.0986	4.7490		4.0454	4.0454	1.8159	1.8159
H8	2.4785	3.7695	3.0238	1.0988	3.0388	1.8159	4.0454		1.8299	3.3046	2.7517
H9	2.4785	3.0238	3.7695	1.0988	3.0388	1.8159	4.0454	1.8299		2.7517	3.3046
H10	2.4785	3.0238	3.7695	3.0388	1.0988	4.0454	1.8159	3.3046	2.7517		1.8299
H11	2.4785	3.7695	3.0238	3.0388	1.0988	4.0454	1.8159	2.7517	3.3046	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.006	S1	C4	H8	107.388
S1	C4	H9	107.388	S1	C5	H7	106.006
S1	C5	H10	107.388	S1	C5	H11	107.388
O2	S1	O3	119.694	O2	S1	C4	109.030
O2	S1	C5	109.030	O3	S1	C4	109.030
O3	S1	C5	109.030	C4	S1	C5	99.051
H6	C4	H8	111.452	H6	C4	H9	111.452
H7	C5	H10	111.452	H7	C5	H11	111.452
H8	C4	H9	112.750	H10	C5	H11	112.750

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

using model chemistry: PBEPBE/3-21G

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	1.234
2	O	-0.514
3	O	-0.514
4	C	-0.897
5	C	-0.897
6	H	0.281
7	H	0.281
8	H	0.256
9	H	0.256
10	H	0.256
11	H	0.256

<r²>	143.635
(<r²>)^1/2	11.985

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

using model chemistry: PBEPBE/3-21G

States and conformations

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