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	hartrees
Energy at 0K	-628.454759
Energy at 298.15K
HF Energy	-628.454759
Nuclear repulsion energy	273.228832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3112	3070	3.18
2	A₁	3011	2969	3.20
3	A₁	1433	1413	1.90
4	A₁	1312	1294	15.79
5	A₁	1135	1120	150.17
6	A₁	984	971	0.86
7	A₁	640	631	13.67
8	A₁	474	467	18.95
9	A₁	266	262	2.50
10	A₂	3113	3071	0.00
11	A₂	1420	1401	0.00
12	A₂	909	897	0.00
13	A₂	287	283	0.00
14	A₂	175	173	0.00
15	B₁	3118	3075	6.20
16	B₁	1438	1418	3.76
17	B₁	1325	1307	221.87
18	B₁	965	952	0.72
19	B₁	350	345	0.18
20	B₁	210	207	0.42
21	B₂	3111	3068	0.03
22	B₂	3008	2966	0.30
23	B₂	1423	1403	5.81
24	B₂	1296	1279	10.29
25	B₂	917	904	63.73
26	B₂	703	693	52.57
27	B₂	441	435	26.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.195
O2	-1.260	0.000	0.914
O3	1.260	0.000	0.914
C4	0.000	1.408	-0.921
C5	0.000	-1.408	-0.921
H6	0.000	2.292	-0.280
H7	0.000	-2.292	-0.280
H8	0.903	1.385	-1.534
H9	-0.903	1.385	-1.534
H10	-0.903	-1.385	-1.534
H11	0.903	-1.385	-1.534

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4505	1.4505	1.7971	1.7971	2.3406	2.3406	2.3924	2.3924	2.3924	2.3924
O2	1.4505		2.5195	2.6342	2.6342	2.8749	2.8749	3.5480	2.8351	2.8351	3.5480
O3	1.4505	2.5195		2.6342	2.6342	2.8749	2.8749	2.8351	3.5480	3.5480	2.8351
C4	1.7971	2.6342	2.6342		2.8167	1.0920	3.7555	1.0913	1.0913	2.9993	2.9993
C5	1.7971	2.6342	2.6342	2.8167		3.7555	1.0920	2.9993	2.9993	1.0913	1.0913
H6	2.3406	2.8749	2.8749	1.0920	3.7555		4.5839	1.7915	1.7915	3.9889	3.9889
H7	2.3406	2.8749	2.8749	3.7555	1.0920	4.5839		3.9889	3.9889	1.7915	1.7915
H8	2.3924	3.5480	2.8351	1.0913	2.9993	1.7915	3.9889		1.8062	3.3077	2.7710
H9	2.3924	2.8351	3.5480	1.0913	2.9993	1.7915	3.9889	1.8062		2.7710	3.3077
H10	2.3924	2.8351	3.5480	2.9993	1.0913	3.9889	1.7915	3.3077	2.7710		1.8062
H11	2.3924	3.5480	2.8351	2.9993	1.0913	3.9889	1.7915	2.7710	3.3077	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.610	S1	C4	H8	109.398
S1	C4	H9	109.398	S1	C5	H7	105.610
S1	C5	H10	109.398	S1	C5	H11	109.398
O2	S1	O3	120.568	O2	S1	C4	107.935
O2	S1	C5	107.935	O3	S1	C4	107.935
O3	S1	C5	107.935	C4	S1	C5	103.192
H6	C4	H8	110.279	H6	C4	H9	110.279
H7	C5	H10	110.279	H7	C5	H11	110.279
H8	C4	H9	111.691	H10	C5	H11	111.691

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

using model chemistry: B97D3/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	0.727
2	O	-0.441
3	O	-0.441
4	C	-0.214
5	C	-0.214
6	H	0.102
7	H	0.102
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.095

<r²>	127.804
(<r²>)^1/2	11.305

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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