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	hartrees
Energy at 0K	-628.358817
Energy at 298.15K
HF Energy	-628.358817
Nuclear repulsion energy	264.236498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3095	1.43
2	A₁	2987	2981	3.45
3	A₁	1387	1384	2.73
4	A₁	1256	1253	6.32
5	A₁	1019	1017	125.02
6	A₁	938	936	10.05
7	A₁	576	575	10.96
8	A₁	410	409	16.59
9	A₁	242	242	2.40
10	A₂	3098	3093	0.00
11	A₂	1378	1376	0.00
12	A₂	875	873	0.00
13	A₂	257	256	0.00
14	A₂	142	142	0.00
15	B₁	3102	3096	3.25
16	B₁	1394	1391	8.75
17	B₁	1166	1164	214.95
18	B₁	920	918	0.21
19	B₁	311	311	0.20
20	B₁	175	175	0.27
21	B₂	3100	3094	0.30
22	B₂	2984	2978	0.18
23	B₂	1376	1374	6.22
24	B₂	1238	1235	2.99
25	B₂	886	884	35.14
26	B₂	643	642	48.29
27	B₂	391	390	24.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.194
O2	-1.318	0.000	0.943
O3	1.318	0.000	0.943
C4	0.000	1.457	-0.948
C5	0.000	-1.457	-0.948
H6	0.000	2.338	-0.286
H7	0.000	-2.338	-0.286
H8	0.916	1.423	-1.560
H9	-0.916	1.423	-1.560
H10	-0.916	-1.423	-1.560
H11	0.916	-1.423	-1.560

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5152	1.5152	1.8520	1.8520	2.3864	2.3864	2.4374	2.4374	2.4374	2.4374
O2	1.5152		2.6352	2.7269	2.7269	2.9512	2.9512	3.6435	2.9065	2.9065	3.6435
O3	1.5152	2.6352		2.7269	2.7269	2.9512	2.9512	2.9065	3.6435	3.6435	2.9065
C4	1.8520	2.7269	2.7269		2.9147	1.1016	3.8522	1.1016	1.1016	3.0838	3.0838
C5	1.8520	2.7269	2.7269	2.9147		3.8522	1.1016	3.0838	3.0838	1.1016	1.1016
H6	2.3864	2.9512	2.9512	1.1016	3.8522		4.6751	1.8157	1.8157	4.0748	4.0748
H7	2.3864	2.9512	2.9512	3.8522	1.1016	4.6751		4.0748	4.0748	1.8157	1.8157
H8	2.4374	3.6435	2.9065	1.1016	3.0838	1.8157	4.0748		1.8319	3.3849	2.8464
H9	2.4374	2.9065	3.6435	1.1016	3.0838	1.8157	4.0748	1.8319		2.8464	3.3849
H10	2.4374	2.9065	3.6435	3.0838	1.1016	4.0748	1.8157	3.3849	2.8464		1.8319
H11	2.4374	3.6435	2.9065	3.0838	1.1016	4.0748	1.8157	2.8464	3.3849	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	104.930	S1	C4	H8	108.538
S1	C4	H9	108.538	S1	C5	H7	104.930
S1	C5	H10	108.538	S1	C5	H11	108.538
O2	S1	O3	120.822	O2	S1	C4	107.741
O2	S1	C5	107.741	O3	S1	C4	107.741
O3	S1	C5	107.741	C4	S1	C5	103.789
H6	C4	H8	110.997	H6	C4	H9	110.997
H7	C5	H10	110.997	H7	C5	H11	110.997
H8	C4	H9	112.500	H10	C5	H11	112.500

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

using model chemistry: BLYP/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	1.596
2	O	-0.829
3	O	-0.829
4	C	0.734
5	C	0.734
6	H	-0.234
7	H	-0.234
8	H	-0.235
9	H	-0.235
10	H	-0.235
11	H	-0.235

<r²>	135.483
(<r²>)^1/2	11.640

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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