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	hartrees
Energy at 0K	-627.996039
Energy at 298.15K
HF Energy	-627.996039
Nuclear repulsion energy	272.585678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3062	0.19
2	A₁	3105	2959	1.04
3	A₁	1484	1414	3.43
4	A₁	1385	1320	21.16
5	A₁	1169	1115	167.83
6	A₁	1029	981	1.13
7	A₁	696	663	11.14
8	A₁	485	462	25.03
9	A₁	269	256	2.60
10	A₂	3216	3065	0.00
11	A₂	1472	1403	0.00
12	A₂	955	911	0.00
13	A₂	284	270	0.00
14	A₂	190	181	0.00
15	B₁	3219	3068	1.42
16	B₁	1490	1420	11.37
17	B₁	1368	1304	230.99
18	B₁	1015	968	2.05
19	B₁	358	341	0.52
20	B₁	220	210	0.54
21	B₂	3212	3062	1.22
22	B₂	3102	2957	0.25
23	B₂	1474	1405	8.79
24	B₂	1366	1302	20.24
25	B₂	967	922	74.93
26	B₂	764	728	45.90
27	B₂	447	426	35.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.271	0.000	0.914
O3	1.271	0.000	0.914
C4	0.000	1.406	-0.917
C5	0.000	-1.406	-0.917
H6	0.000	2.292	-0.278
H7	0.000	-2.292	-0.278
H8	0.902	1.393	-1.532
H9	-0.902	1.393	-1.532
H10	-0.902	-1.393	-1.532
H11	0.902	-1.393	-1.532

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4617	1.4617	1.7900	1.7900	2.3399	2.3399	2.3923	2.3923	2.3923	2.3923
O2	1.4617		2.5418	2.6346	2.6346	2.8792	2.8792	3.5554	2.8382	2.8382	3.5554
O3	1.4617	2.5418		2.6346	2.6346	2.8792	2.8792	2.8382	3.5554	3.5554	2.8382
C4	1.7900	2.6346	2.6346		2.8116	1.0927	3.7530	1.0919	1.0919	3.0041	3.0041
C5	1.7900	2.6346	2.6346	2.8116		3.7530	1.0927	3.0041	3.0041	1.0919	1.0919
H6	2.3399	2.8792	2.8792	1.0927	3.7530		4.5848	1.7875	1.7875	3.9959	3.9959
H7	2.3399	2.8792	2.8792	3.7530	1.0927	4.5848		3.9959	3.9959	1.7875	1.7875
H8	2.3923	3.5554	2.8382	1.0919	3.0041	1.7875	3.9959		1.8042	3.3190	2.7858
H9	2.3923	2.8382	3.5554	1.0919	3.0041	1.7875	3.9959	1.8042		2.7858	3.3190
H10	2.3923	2.8382	3.5554	3.0041	1.0919	3.9959	1.7875	3.3190	2.7858		1.8042
H11	2.3923	3.5554	2.8382	3.0041	1.0919	3.9959	1.7875	2.7858	3.3190	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.981	S1	C4	H8	109.840
S1	C4	H9	109.840	S1	C5	H7	105.981
S1	C5	H10	109.840	S1	C5	H11	109.840
O2	S1	O3	120.790	O2	S1	C4	107.807
O2	S1	C5	107.807	O3	S1	C4	107.807
O3	S1	C5	107.807	C4	S1	C5	103.510
H6	C4	H8	109.810	H6	C4	H9	109.810
H7	C5	H10	109.810	H7	C5	H11	109.810
H8	C4	H9	111.415	H10	C5	H11	111.415

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

using model chemistry: PBE1PBE/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	1.099
2	O	-0.533
3	O	-0.533
4	C	-0.721
5	C	-0.721
6	H	0.252
7	H	0.252
8	H	0.226
9	H	0.226
10	H	0.226
11	H	0.226

<r²>	127.985
(<r²>)^1/2	11.313

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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