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	hartrees
Energy at 0K	-628.006116
Energy at 298.15K
HF Energy	-628.006116
Nuclear repulsion energy	266.582235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3102	0.58
2	A₁	2997	2979	2.42
3	A₁	1374	1365	2.93
4	A₁	1247	1239	12.57
5	A₁	1047	1041	132.72
6	A₁	945	939	0.37
7	A₁	616	612	9.78
8	A₁	422	419	17.79
9	A₁	247	246	2.64
10	A₂	3119	3100	0.00
11	A₂	1362	1354	0.00
12	A₂	867	862	0.00
13	A₂	261	259	0.00
14	A₂	150	149	0.00
15	B₁	3122	3103	1.47
16	B₁	1381	1372	7.99
17	B₁	1210	1202	219.92
18	B₁	917	912	0.14
19	B₁	317	315	0.14
20	B₁	184	183	0.31
21	B₂	3120	3101	0.94
22	B₂	2995	2976	0.02
23	B₂	1363	1354	6.58
24	B₂	1228	1221	8.91
25	B₂	882	876	45.48
26	B₂	675	671	41.25
27	B₂	404	402	26.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.190
O2	-1.310	0.000	0.934
O3	1.310	0.000	0.934
C4	0.000	1.436	-0.937
C5	0.000	-1.436	-0.937
H6	0.000	2.317	-0.274
H7	0.000	-2.317	-0.274
H8	0.916	1.406	-1.549
H9	-0.916	1.406	-1.549
H10	-0.916	-1.406	-1.549
H11	0.916	-1.406	-1.549

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5060	1.5060	1.8249	1.8249	2.3631	2.3631	2.4168	2.4168	2.4168	2.4168
O2	1.5060		2.6190	2.6971	2.6971	2.9228	2.9228	3.6188	2.8804	2.8804	3.6188
O3	1.5060	2.6190		2.6971	2.6971	2.9228	2.9228	2.8804	3.6188	3.6188	2.8804
C4	1.8249	2.6971	2.6971		2.8710	1.1026	3.8105	1.1025	1.1025	3.0476	3.0476
C5	1.8249	2.6971	2.6971	2.8710		3.8105	1.1026	3.0476	3.0476	1.1025	1.1025
H6	2.3631	2.9228	2.9228	1.1026	3.8105		4.6340	1.8152	1.8152	4.0403	4.0403
H7	2.3631	2.9228	2.9228	3.8105	1.1026	4.6340		4.0403	4.0403	1.8152	1.8152
H8	2.4168	3.6188	2.8804	1.1025	3.0476	1.8152	4.0403		1.8325	3.3561	2.8116
H9	2.4168	2.8804	3.6188	1.1025	3.0476	1.8152	4.0403	1.8325		2.8116	3.3561
H10	2.4168	2.8804	3.6188	3.0476	1.1025	4.0403	1.8152	3.3561	2.8116		1.8325
H11	2.4168	3.6188	2.8804	3.0476	1.1025	4.0403	1.8152	2.8116	3.3561	1.8325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.946	S1	C4	H8	108.774
S1	C4	H9	108.774	S1	C5	H7	104.946
S1	C5	H10	108.774	S1	C5	H11	108.774
O2	S1	O3	120.808	O2	S1	C4	107.755
O2	S1	C5	107.755	O3	S1	C4	107.755
O3	S1	C5	107.755	C4	S1	C5	103.739
H6	C4	H8	110.810	H6	C4	H9	110.810
H7	C5	H10	110.810	H7	C5	H11	110.810
H8	C4	H9	112.415	H10	C5	H11	112.415

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	1.509
2	O	-0.835
3	O	-0.835
4	C	0.384
5	C	0.384
6	H	-0.098
7	H	-0.098
8	H	-0.103
9	H	-0.103
10	H	-0.103
11	H	-0.103

<r²>	133.016
(<r²>)^1/2	11.533

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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