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	hartrees
Energy at 0K	-628.337563
Energy at 298.15K
HF Energy	-628.337563
Nuclear repulsion energy	273.094882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3056	0.33
2	A₁	3111	2953	1.10
3	A₁	1486	1411	3.09
4	A₁	1385	1314	20.11
5	A₁	1171	1112	168.23
6	A₁	1027	975	1.20
7	A₁	693	658	11.01
8	A₁	483	459	25.20
9	A₁	266	252	2.42
10	A₂	3222	3058	0.00
11	A₂	1475	1400	0.00
12	A₂	953	905	0.00
13	A₂	281	267	0.00
14	A₂	190	180	0.00
15	B₁	3226	3062	1.92
16	B₁	1492	1416	10.68
17	B₁	1371	1301	230.42
18	B₁	1013	961	1.83
19	B₁	354	336	0.60
20	B₁	219	208	0.50
21	B₂	3218	3055	0.97
22	B₂	3109	2951	0.20
23	B₂	1477	1402	8.26
24	B₂	1366	1296	17.78
25	B₂	965	916	74.51
26	B₂	761	723	46.03
27	B₂	445	423	35.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.268	0.000	0.912
O3	1.268	0.000	0.912
C4	0.000	1.404	-0.915
C5	0.000	-1.404	-0.915
H6	0.000	2.288	-0.277
H7	0.000	-2.288	-0.277
H8	0.900	1.391	-1.528
H9	-0.900	1.391	-1.528
H10	-0.900	-1.391	-1.528
H11	0.900	-1.391	-1.528

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4585	1.4585	1.7876	1.7876	2.3357	2.3357	2.3880	2.3880	2.3880	2.3880
O2	1.4585		2.5364	2.6299	2.6299	2.8735	2.8735	3.5482	2.8327	2.8327	3.5482
O3	1.4585	2.5364		2.6299	2.6299	2.8735	2.8735	2.8327	3.5482	3.5482	2.8327
C4	1.7876	2.6299	2.6299		2.8087	1.0903	3.7474	1.0894	1.0894	3.0002	3.0002
C5	1.7876	2.6299	2.6299	2.8087		3.7474	1.0903	3.0002	3.0002	1.0894	1.0894
H6	2.3357	2.8735	2.8735	1.0903	3.7474		4.5767	1.7839	1.7839	3.9894	3.9894
H7	2.3357	2.8735	2.8735	3.7474	1.0903	4.5767		3.9894	3.9894	1.7839	1.7839
H8	2.3880	3.5482	2.8327	1.0894	3.0002	1.7839	3.9894		1.8002	3.3137	2.7821
H9	2.3880	2.8327	3.5482	1.0894	3.0002	1.7839	3.9894	1.8002		2.7821	3.3137
H10	2.3880	2.8327	3.5482	3.0002	1.0894	3.9894	1.7839	3.3137	2.7821		1.8002
H11	2.3880	3.5482	2.8327	3.0002	1.0894	3.9894	1.7839	2.7821	3.3137	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.950	S1	C4	H8	109.810
S1	C4	H9	109.810	S1	C5	H7	105.950
S1	C5	H10	109.810	S1	C5	H11	109.810
O2	S1	O3	120.808	O2	S1	C4	107.793
O2	S1	C5	107.793	O3	S1	C4	107.793
O3	S1	C5	107.793	C4	S1	C5	103.551
H6	C4	H8	109.850	H6	C4	H9	109.850
H7	C5	H10	109.850	H7	C5	H11	109.850
H8	C4	H9	111.425	H10	C5	H11	111.425

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

using model chemistry: B1B95/6-31G*

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	1.072
2	O	-0.529
3	O	-0.529
4	C	-0.685
5	C	-0.685
6	H	0.244
7	H	0.244
8	H	0.217
9	H	0.217
10	H	0.217
11	H	0.217

<r²>	127.545
(<r²>)^1/2	11.294

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

using model chemistry: B1B95/6-31G*

States and conformations

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