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	hartrees
Energy at 0K	-628.525463
Energy at 298.15K
HF Energy	-628.525463
Nuclear repulsion energy	276.118673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3184	0.57
2	A₁	3082	3082	1.28
3	A₁	1459	1459	2.94
4	A₁	1351	1351	29.25
5	A₁	1196	1196	158.26
6	A₁	1010	1010	3.48
7	A₁	697	697	11.13
8	A₁	499	499	24.52
9	A₁	272	272	2.83
10	A₂	3190	3190	0.00
11	A₂	1446	1446	0.00
12	A₂	931	931	0.00
13	A₂	300	300	0.00
14	A₂	186	186	0.00
15	B₁	3194	3194	1.51
16	B₁	1465	1465	1.30
17	B₁	1392	1392	255.04
18	B₁	991	991	1.81
19	B₁	362	362	0.21
20	B₁	219	219	0.50
21	B₂	3183	3183	0.82
22	B₂	3079	3079	0.31
23	B₂	1448	1448	5.67
24	B₂	1335	1335	20.13
25	B₂	942	942	83.23
26	B₂	754	754	37.91
27	B₂	464	464	34.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.187
O2	-1.245	0.000	0.904
O3	1.245	0.000	0.904
C4	0.000	1.396	-0.906
C5	0.000	-1.396	-0.906
H6	0.000	2.272	-0.260
H7	0.000	-2.272	-0.260
H8	0.899	1.384	-1.516
H9	-0.899	1.384	-1.516
H10	-0.899	-1.384	-1.516
H11	0.899	-1.384	-1.516

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4362	1.4362	1.7729	1.7729	2.3153	2.3153	2.3715	2.3715	2.3715	2.3715
O2	1.4362		2.4895	2.6023	2.6023	2.8398	2.8398	3.5166	2.8086	2.8086	3.5166
O3	1.4362	2.4895		2.6023	2.6023	2.8398	2.8398	2.8086	3.5166	3.5166	2.8086
C4	1.7729	2.6023	2.6023		2.7917	1.0882	3.7240	1.0869	1.0869	2.9844	2.9844
C5	1.7729	2.6023	2.6023	2.7917		3.7240	1.0882	2.9844	2.9844	1.0869	1.0869
H6	2.3153	2.8398	2.8398	1.0882	3.7240		4.5435	1.7819	1.7819	3.9684	3.9684
H7	2.3153	2.8398	2.8398	3.7240	1.0882	4.5435		3.9684	3.9684	1.7819	1.7819
H8	2.3715	3.5166	2.8086	1.0869	2.9844	1.7819	3.9684		1.7988	3.3005	2.7672
H9	2.3715	2.8086	3.5166	1.0869	2.9844	1.7819	3.9684	1.7988		2.7672	3.3005
H10	2.3715	2.8086	3.5166	2.9844	1.0869	3.9684	1.7819	3.3005	2.7672		1.7988
H11	2.3715	3.5166	2.8086	2.9844	1.0869	3.9684	1.7819	2.7672	3.3005	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.538	S1	C4	H8	109.710
S1	C4	H9	109.710	S1	C5	H7	105.538
S1	C5	H10	109.710	S1	C5	H11	109.710
O2	S1	O3	120.152	O2	S1	C4	107.912
O2	S1	C5	107.912	O3	S1	C4	107.912
O3	S1	C5	107.912	C4	S1	C5	103.877
H6	C4	H8	110.013	H6	C4	H9	110.013
H7	C5	H10	110.013	H7	C5	H11	110.013
H8	C4	H9	111.676	H10	C5	H11	111.676

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.746
2	O	-0.460
3	O	-0.460
4	C	-0.278
5	C	-0.278
6	H	0.128
7	H	0.128
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119

<r²>	125.508
(<r²>)^1/2	11.203

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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