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	hartrees
Energy at 0K	-628.356108
Energy at 298.15K
HF Energy	-628.356108
Nuclear repulsion energy	272.627091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3059	0.16
2	A₁	3101	2951	1.07
3	A₁	1473	1402	3.31
4	A₁	1375	1308	20.85
5	A₁	1165	1109	166.88
6	A₁	1024	974	1.19
7	A₁	691	658	11.30
8	A₁	485	461	25.14
9	A₁	269	256	2.65
10	A₂	3217	3061	0.00
11	A₂	1461	1390	0.00
12	A₂	949	903	0.00
13	A₂	284	271	0.00
14	A₂	190	181	0.00
15	B₁	3220	3064	1.37
16	B₁	1479	1407	9.84
17	B₁	1364	1297	230.62
18	B₁	1009	960	1.99
19	B₁	358	340	0.50
20	B₁	220	209	0.53
21	B₂	3214	3058	1.13
22	B₂	3099	2948	0.27
23	B₂	1463	1392	8.07
24	B₂	1355	1289	19.13
25	B₂	962	915	74.99
26	B₂	759	722	46.09
27	B₂	448	426	35.68

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.271	0.000	0.913
O3	1.271	0.000	0.913
C4	0.000	1.407	-0.916
C5	0.000	-1.407	-0.916
H6	0.000	2.290	-0.276
H7	0.000	-2.290	-0.276
H8	0.901	1.394	-1.529
H9	-0.901	1.394	-1.529
H10	-0.901	-1.394	-1.529
H11	0.901	-1.394	-1.529

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4618	1.4618	1.7905	1.7905	2.3372	2.3372	2.3899	2.3899	2.3899	2.3899
O2	1.4618		2.5414	2.6348	2.6348	2.8764	2.8764	3.5529	2.8362	2.8362	3.5529
O3	1.4618	2.5414		2.6348	2.6348	2.8764	2.8764	2.8362	3.5529	3.5529	2.8362
C4	1.7905	2.6348	2.6348		2.8149	1.0903	3.7526	1.0896	1.0896	3.0057	3.0057
C5	1.7905	2.6348	2.6348	2.8149		3.7526	1.0903	3.0057	3.0057	1.0896	1.0896
H6	2.3372	2.8764	2.8764	1.0903	3.7526		4.5802	1.7846	1.7846	3.9941	3.9941
H7	2.3372	2.8764	2.8764	3.7526	1.0903	4.5802		3.9941	3.9941	1.7846	1.7846
H8	2.3899	3.5529	2.8362	1.0896	3.0057	1.7846	3.9941		1.8017	3.3193	2.7878
H9	2.3899	2.8362	3.5529	1.0896	3.0057	1.7846	3.9941	1.8017		2.7878	3.3193
H10	2.3899	2.8362	3.5529	3.0057	1.0896	3.9941	1.7846	3.3193	2.7878		1.8017
H11	2.3899	3.5529	2.8362	3.0057	1.0896	3.9941	1.7846	2.7878	3.3193	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.866	S1	C4	H8	109.747
S1	C4	H9	109.747	S1	C5	H7	105.866
S1	C5	H10	109.747	S1	C5	H11	109.747
O2	S1	O3	120.753	O2	S1	C4	107.792
O2	S1	C5	107.792	O3	S1	C4	107.792
O3	S1	C5	107.792	C4	S1	C5	103.636
H6	C4	H8	109.895	H6	C4	H9	109.895
H7	C5	H10	109.895	H7	C5	H11	109.895
H8	C4	H9	111.535	H10	C5	H11	111.535

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

using model chemistry: mPW1PW91/6-31G**

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	1.106
2	O	-0.539
3	O	-0.539
4	C	-0.594
5	C	-0.594
6	H	0.211
7	H	0.211
8	H	0.185
9	H	0.185
10	H	0.185
11	H	0.185

<r²>	127.897
(<r²>)^1/2	11.309

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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