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	hartrees
Energy at 0K	-627.335532
Energy at 298.15K
HF Energy	-626.432928
Nuclear repulsion energy	268.959488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3081	1.09
2	A₁	3064	2968	3.26
3	A₁	1447	1402	2.71
4	A₁	1337	1295	9.22
5	A₁	1090	1055	133.90
6	A₁	995	964	5.24
7	A₁	676	655	5.38
8	A₁	450	436	25.95
9	A₁	261	253	2.41
10	A₂	3179	3080	0.00
11	A₂	1436	1391	0.00
12	A₂	929	899	0.00
13	A₂	283	275	0.00
14	A₂	168	163	0.00
15	B₁	3183	3083	2.43
16	B₁	1453	1408	8.02
17	B₁	1248	1209	222.97
18	B₁	978	948	0.00
19	B₁	340	329	0.57
20	B₁	199	193	0.29
21	B₂	3179	3080	0.20
22	B₂	3062	2966	0.07
23	B₂	1438	1393	5.34
24	B₂	1319	1278	5.88
25	B₂	942	913	45.67
26	B₂	742	719	29.13
27	B₂	433	420	40.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.186
O2	-1.296	0.000	0.928
O3	1.296	0.000	0.928
C4	0.000	1.420	-0.927
C5	0.000	-1.420	-0.927
H6	0.000	2.304	-0.272
H7	0.000	-2.304	-0.272
H8	0.914	1.388	-1.539
H9	-0.914	1.388	-1.539
H10	-0.914	-1.388	-1.539
H11	0.914	-1.388	-1.539

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4936	1.4936	1.8037	1.8037	2.3494	2.3494	2.3952	2.3952	2.3952	2.3952
O2	1.4936		2.5929	2.6710	2.6710	2.9034	2.9034	3.5910	2.8561	2.8561	3.5910
O3	1.4936	2.5929		2.6710	2.6710	2.9034	2.9034	2.8561	3.5910	3.5910	2.8561
C4	1.8037	2.6710	2.6710		2.8393	1.1005	3.7810	1.1002	1.1002	3.0154	3.0154
C5	1.8037	2.6710	2.6710	2.8393		3.7810	1.1005	3.0154	3.0154	1.1002	1.1002
H6	2.3494	2.9034	2.9034	1.1005	3.7810		4.6086	1.8108	1.8108	4.0091	4.0091
H7	2.3494	2.9034	2.9034	3.7810	1.1005	4.6086		4.0091	4.0091	1.8108	1.8108
H8	2.3952	3.5910	2.8561	1.1002	3.0154	1.8108	4.0091		1.8271	3.3234	2.7761
H9	2.3952	2.8561	3.5910	1.1002	3.0154	1.8108	4.0091	1.8271		2.7761	3.3234
H10	2.3952	2.8561	3.5910	3.0154	1.1002	4.0091	1.8108	3.3234	2.7761		1.8271
H11	2.3952	3.5910	2.8561	3.0154	1.1002	4.0091	1.8108	2.7761	3.3234	1.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.417	S1	C4	H8	108.707
S1	C4	H9	108.707	S1	C5	H7	105.417
S1	C5	H10	108.707	S1	C5	H11	108.707
O2	S1	O3	120.459	O2	S1	C4	107.836
O2	S1	C5	107.836	O3	S1	C4	107.836
O3	S1	C5	107.836	C4	S1	C5	103.826
H6	C4	H8	110.739	H6	C4	H9	110.739
H7	C5	H10	110.739	H7	C5	H11	110.739
H8	C4	H9	112.259	H10	C5	H11	112.259

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

using model chemistry: QCISD/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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All results from a given calculation for C2H6O2S (Dimethyl sulfone)

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

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