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	hartrees
Energy at 0K	-628.233922
Energy at 298.15K
HF Energy	-628.233922
Nuclear repulsion energy	253.104437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3113	0.75
2	A₁	3095	2975	4.72
3	A₁	1461	1404	9.38
4	A₁	1372	1319	2.28
5	A₁	1059	1018	52.70
6	A₁	774	744	51.18
7	A₁	544	523	5.51
8	A₁	332	319	20.93
9	A₁	212	203	3.21
10	A₂	3239	3114	0.00
11	A₂	1469	1412	0.00
12	A₂	981	943	0.00
13	A₂	226	218	0.00
14	A₂	145	140	0.00
15	B₁	3242	3117	4.00
16	B₁	1478	1420	28.36
17	B₁	1075	1033	62.57
18	B₁	874	840	34.29
19	B₁	270	260	1.47
20	B₁	175	169	0.37
21	B₂	3236	3111	0.00
22	B₂	3093	2973	0.04
23	B₂	1451	1394	14.52
24	B₂	1351	1299	2.34
25	B₂	975	937	16.88
26	B₂	621	597	38.59
27	B₂	320	308	42.48

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.181
O2	-1.425	0.000	0.977
O3	1.425	0.000	0.977
C4	0.000	1.507	-0.971
C5	0.000	-1.507	-0.971
H6	0.000	2.366	-0.299
H7	0.000	-2.366	-0.299
H8	0.911	1.467	-1.570
H9	-0.911	1.467	-1.570
H10	-0.911	-1.467	-1.570
H11	0.911	-1.467	-1.570

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6327	1.6327	1.8971	1.8971	2.4140	2.4140	2.4589	2.4589	2.4589	2.4589
O2	1.6327		2.8508	2.8460	2.8460	3.0425	3.0425	3.7545	2.9840	2.9840	3.7545
O3	1.6327	2.8508		2.8460	2.8460	3.0425	3.0425	2.9840	3.7545	3.7545	2.9840
C4	1.8971	2.8460	2.8460		3.0143	1.0908	3.9310	1.0907	1.0907	3.1671	3.1671
C5	1.8971	2.8460	2.8460	3.0143		3.9310	1.0908	3.1671	3.1671	1.0907	1.0907
H6	2.4140	3.0425	3.0425	1.0908	3.9310		4.7317	1.8041	1.8041	4.1392	4.1392
H7	2.4140	3.0425	3.0425	3.9310	1.0908	4.7317		4.1392	4.1392	1.8041	1.8041
H8	2.4589	3.7545	2.9840	1.0907	3.1671	1.8041	4.1392		1.8213	3.4525	2.9331
H9	2.4589	2.9840	3.7545	1.0907	3.1671	1.8041	4.1392	1.8213		2.9331	3.4525
H10	2.4589	2.9840	3.7545	3.1671	1.0907	4.1392	1.8041	3.4525	2.9331		1.8213
H11	2.4589	3.7545	2.9840	3.1671	1.0907	4.1392	1.8041	2.9331	3.4525	1.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.532	S1	C4	H8	107.692
S1	C4	H9	107.692	S1	C5	H7	104.532
S1	C5	H10	107.692	S1	C5	H11	107.692
O2	S1	O3	121.630	O2	S1	C4	107.227
O2	S1	C5	107.227	O3	S1	C4	107.227
O3	S1	C5	107.227	C4	S1	C5	105.203
H6	C4	H8	111.585	H6	C4	H9	111.585
H7	C5	H10	111.585	H7	C5	H11	111.585
H8	C4	H9	113.220	H10	C5	H11	113.220

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

using model chemistry: B3LYP/SDD

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	1.083
2	O	-0.621
3	O	-0.621
4	C	-0.712
5	C	-0.712
6	H	0.290
7	H	0.290
8	H	0.251
9	H	0.251
10	H	0.251
11	H	0.251

<r²>	144.817
(<r²>)^1/2	12.034

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

using model chemistry: B3LYP/SDD

States and conformations

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