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	hartrees
Energy at 0K	-628.382966
Energy at 298.15K
HF Energy	-628.382966
Nuclear repulsion energy	270.998101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3078	0.27
2	A₁	3090	2960	1.91
3	A₁	1424	1364	3.23
4	A₁	1309	1253	18.31
5	A₁	1112	1065	147.51
6	A₁	986	945	0.06
7	A₁	672	644	7.22
8	A₁	450	431	24.23
9	A₁	257	246	2.89
10	A₂	3215	3079	0.00
11	A₂	1411	1352	0.00
12	A₂	904	866	0.00
13	A₂	275	264	0.00
14	A₂	160	153	0.00
15	B₁	3218	3083	0.90
16	B₁	1431	1370	7.62
17	B₁	1283	1229	241.47
18	B₁	960	919	0.64
19	B₁	330	316	0.26
20	B₁	194	186	0.37
21	B₂	3212	3077	1.13
22	B₂	3088	2958	0.21
23	B₂	1413	1353	5.85
24	B₂	1290	1235	12.61
25	B₂	923	884	58.98
26	B₂	732	701	30.83
27	B₂	431	413	36.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.183
O2	-1.285	0.000	0.919
O3	1.285	0.000	0.919
C4	0.000	1.414	-0.917
C5	0.000	-1.414	-0.917
H6	0.000	2.287	-0.259
H7	0.000	-2.287	-0.259
H8	0.907	1.390	-1.525
H9	-0.907	1.390	-1.525
H10	-0.907	-1.390	-1.525
H11	0.907	-1.390	-1.525

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4807	1.4807	1.7919	1.7919	2.3292	2.3292	2.3817	2.3817	2.3817	2.3817
O2	1.4807		2.5700	2.6500	2.6500	2.8755	2.8755	3.5650	2.8367	2.8367	3.5650
O3	1.4807	2.5700		2.6500	2.6500	2.8755	2.8755	2.8367	3.5650	3.5650	2.8367
C4	1.7919	2.6500	2.6500		2.8288	1.0926	3.7592	1.0921	1.0921	3.0096	3.0096
C5	1.7919	2.6500	2.6500	2.8288		3.7592	1.0926	3.0096	3.0096	1.0921	1.0921
H6	2.3292	2.8755	2.8755	1.0926	3.7592		4.5736	1.7967	1.7967	3.9930	3.9930
H7	2.3292	2.8755	2.8755	3.7592	1.0926	4.5736		3.9930	3.9930	1.7967	1.7967
H8	2.3817	3.5650	2.8367	1.0921	3.0096	1.7967	3.9930		1.8143	3.3199	2.7804
H9	2.3817	2.8367	3.5650	1.0921	3.0096	1.7967	3.9930	1.8143		2.7804	3.3199
H10	2.3817	2.8367	3.5650	3.0096	1.0921	3.9930	1.7967	3.3199	2.7804		1.8143
H11	2.3817	3.5650	2.8367	3.0096	1.0921	3.9930	1.7967	2.7804	3.3199	1.8143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.106	S1	C4	H8	108.913
S1	C4	H9	108.913	S1	C5	H7	105.106
S1	C5	H10	108.913	S1	C5	H11	108.913
O2	S1	O3	120.411	O2	S1	C4	107.763
O2	S1	C5	107.763	O3	S1	C4	107.763
O3	S1	C5	107.763	C4	S1	C5	104.243
H6	C4	H8	110.650	H6	C4	H9	110.650
H7	C5	H10	110.650	H7	C5	H11	110.650
H8	C4	H9	112.326	H10	C5	H11	112.326

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

using model chemistry: B1B95/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	1.503
2	O	-0.890
3	O	-0.890
4	C	0.403
5	C	0.403
6	H	-0.077
7	H	-0.077
8	H	-0.094
9	H	-0.094
10	H	-0.094
11	H	-0.094

<r²>	129.216
(<r²>)^1/2	11.367

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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