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	hartrees
Energy at 0K	-628.326522
Energy at 298.15K
HF Energy	-628.326522
Nuclear repulsion energy	266.961333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3135	2.58
2	A₁	3010	3010	4.60
3	A₁	1400	1400	2.29
4	A₁	1273	1273	8.44
5	A₁	1047	1047	132.61
6	A₁	958	958	4.81
7	A₁	609	609	10.03
8	A₁	426	426	18.11
9	A₁	252	252	2.50
10	A₂	3130	3130	0.00
11	A₂	1390	1390	0.00
12	A₂	888	888	0.00
13	A₂	265	265	0.00
14	A₂	147	147	0.00
15	B₁	3134	3134	5.33
16	B₁	1408	1408	7.52
17	B₁	1202	1202	220.68
18	B₁	936	936	0.02
19	B₁	322	322	0.19
20	B₁	186	186	0.29
21	B₂	3134	3134	0.03
22	B₂	3007	3007	0.57
23	B₂	1390	1390	5.87
24	B₂	1255	1255	4.75
25	B₂	900	900	40.02
26	B₂	672	672	44.87
27	B₂	407	407	26.78

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.194
O2	-1.306	0.000	0.935
O3	1.306	0.000	0.935
C4	0.000	1.433	-0.940
C5	0.000	-1.433	-0.940
H6	0.000	2.316	-0.287
H7	0.000	-2.316	-0.287
H8	0.913	1.395	-1.550
H9	-0.913	1.395	-1.550
H10	-0.913	-1.395	-1.550
H11	0.913	-1.395	-1.550

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5015	1.5015	1.8274	1.8274	2.3654	2.3654	2.4121	2.4121	2.4121	2.4121
O2	1.5015		2.6112	2.6972	2.6972	2.9262	2.9262	3.6112	2.8766	2.8766	3.6112
O3	1.5015	2.6112		2.6972	2.6972	2.9262	2.9262	2.8766	3.6112	3.6112	2.8766
C4	1.8274	2.6972	2.6972		2.8664	1.0980	3.8056	1.0982	1.0982	3.0336	3.0336
C5	1.8274	2.6972	2.6972	2.8664		3.8056	1.0980	3.0336	3.0336	1.0982	1.0982
H6	2.3654	2.9262	2.9262	1.0980	3.8056		4.6320	1.8098	1.8098	4.0247	4.0247
H7	2.3654	2.9262	2.9262	3.8056	1.0980	4.6320		4.0247	4.0247	1.8098	1.8098
H8	2.4121	3.6112	2.8766	1.0982	3.0336	1.8098	4.0247		1.8252	3.3338	2.7898
H9	2.4121	2.8766	3.6112	1.0982	3.0336	1.8098	4.0247	1.8252		2.7898	3.3338
H10	2.4121	2.8766	3.6112	3.0336	1.0982	4.0247	1.8098	3.3338	2.7898		1.8252
H11	2.4121	3.6112	2.8766	3.0336	1.0982	4.0247	1.8098	2.7898	3.3338	1.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.170	S1	C4	H8	108.489
S1	C4	H9	108.489	S1	C5	H7	105.170
S1	C5	H10	108.489	S1	C5	H11	108.489
O2	S1	O3	120.814	O2	S1	C4	107.841
O2	S1	C5	107.841	O3	S1	C4	107.841
O3	S1	C5	107.841	C4	S1	C5	103.310
H6	C4	H8	110.987	H6	C4	H9	110.987
H7	C5	H10	110.987	H7	C5	H11	110.987
H8	C4	H9	112.399	H10	C5	H11	112.399

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

using model chemistry: B97D3/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	1.584
2	O	-0.851
3	O	-0.851
4	C	0.392
5	C	0.392
6	H	-0.108
7	H	-0.108
8	H	-0.112
9	H	-0.112
10	H	-0.112
11	H	-0.112

<r²>	132.646
(<r²>)^1/2	11.517

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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