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	hartrees
Energy at 0K	-628.521214
Energy at 298.15K
HF Energy	-628.521214
Nuclear repulsion energy	276.152932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3046	0.69
2	A₁	3080	2950	1.21
3	A₁	1459	1397	3.08
4	A₁	1351	1294	31.14
5	A₁	1202	1152	152.31
6	A₁	1010	968	3.70
7	A₁	696	667	11.78
8	A₁	500	479	24.26
9	A₁	272	261	2.75
10	A₂	3187	3053	0.00
11	A₂	1446	1386	0.00
12	A₂	931	891	0.00
13	A₂	299	287	0.00
14	A₂	184	176	0.00
15	B₁	3191	3057	1.80
16	B₁	1466	1404	0.72
17	B₁	1401	1342	243.83
18	B₁	991	949	1.77
19	B₁	362	347	0.24
20	B₁	217	208	0.53
21	B₂	3179	3045	0.75
22	B₂	3077	2948	0.28
23	B₂	1448	1387	5.56
24	B₂	1334	1278	20.61
25	B₂	943	904	84.44
26	B₂	753	722	38.80
27	B₂	464	444	34.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.188
O2	-1.244	0.000	0.903
O3	1.244	0.000	0.903
C4	0.000	1.396	-0.906
C5	0.000	-1.396	-0.906
H6	0.000	2.272	-0.261
H7	0.000	-2.272	-0.261
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		1.4353	1.4353	1.7736	1.7736	2.3161	2.3161	2.3724	2.3724	2.3724	2.3724
O2	1.4353		2.4888	2.6020	2.6020	2.8401	2.8401	3.5163	2.8084	2.8084	3.5163
O3	1.4353	2.4888		2.6020	2.6020	2.8401	2.8401	2.8084	3.5163	3.5163	2.8084
C4	1.7736	2.6020	2.6020		2.7919	1.0883	3.7245	1.0869	1.0869	2.9846	2.9846
C5	1.7736	2.6020	2.6020	2.7919		3.7245	1.0883	2.9846	2.9846	1.0869	1.0869
H6	2.3161	2.8401	2.8401	1.0883	3.7245		4.5444	1.7817	1.7817	3.9688	3.9688
H7	2.3161	2.8401	2.8401	3.7245	1.0883	4.5444		3.9688	3.9688	1.7817	1.7817
H8	2.3724	3.5163	2.8084	1.0869	2.9846	1.7817	3.9688		1.7990	3.3008	2.7675
H9	2.3724	2.8084	3.5163	1.0869	2.9846	1.7817	3.9688	1.7990		2.7675	3.3008
H10	2.3724	2.8084	3.5163	2.9846	1.0869	3.9688	1.7817	3.3008	2.7675		1.7990
H11	2.3724	3.5163	2.8084	2.9846	1.0869	3.9688	1.7817	2.7675	3.3008	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.538	S1	C4	H8	109.719
S1	C4	H9	109.719	S1	C5	H7	105.538
S1	C5	H10	109.719	S1	C5	H11	109.719
O2	S1	O3	120.231	O2	S1	C4	107.900
O2	S1	C5	107.900	O3	S1	C4	107.900
O3	S1	C5	107.900	C4	S1	C5	103.822
H6	C4	H8	109.994	H6	C4	H9	109.994
H7	C5	H10	109.994	H7	C5	H11	109.994
H8	C4	H9	111.694	H10	C5	H11	111.694

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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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	0.774
2	O	-0.457
3	O	-0.457
4	C	-0.261
5	C	-0.261
6	H	0.121
7	H	0.121
8	H	0.105
9	H	0.105
10	H	0.105
11	H	0.105

<r²>	125.427
(<r²>)^1/2	11.199

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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

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