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	hartrees
Energy at 0K	-628.491796
Energy at 298.15K
HF Energy	-628.491796
Nuclear repulsion energy	270.825301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3081	2.51
2	A₁	2989	2989	2.72
3	A₁	1427	1427	2.29
4	A₁	1303	1303	11.45
5	A₁	1103	1103	148.81
6	A₁	973	973	0.07
7	A₁	612	612	14.53
8	A₁	458	458	17.42
9	A₁	258	258	2.45
10	A₂	3083	3083	0.00
11	A₂	1416	1416	0.00
12	A₂	901	901	0.00
13	A₂	280	280	0.00
14	A₂	171	171	0.00
15	B₁	3087	3087	5.14
16	B₁	1431	1431	6.18
17	B₁	1287	1287	212.74
18	B₁	955	955	0.31
19	B₁	341	341	0.22
20	B₁	202	202	0.40
21	B₂	3080	3080	0.14
22	B₂	2986	2986	0.17
23	B₂	1417	1417	6.19
24	B₂	1288	1288	7.56
25	B₂	907	907	56.44
26	B₂	679	679	58.36
27	B₂	428	428	24.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.196
O2	-1.270	0.000	0.920
O3	1.270	0.000	0.920
C4	0.000	1.429	-0.928
C5	0.000	-1.429	-0.928
H6	0.000	2.310	-0.278
H7	0.000	-2.310	-0.278
H8	0.905	1.412	-1.541
H9	-0.905	1.412	-1.541
H10	-0.905	-1.412	-1.541
H11	0.905	-1.412	-1.541

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4622	1.4622	1.8177	1.8177	2.3581	2.3581	2.4140	2.4140	2.4140	2.4140
O2	1.4622		2.5400	2.6589	2.6589	2.8957	2.8957	3.5751	2.8606	2.8606	3.5751
O3	1.4622	2.5400		2.6589	2.6589	2.8957	2.8957	2.8606	3.5751	3.5751	2.8606
C4	1.8177	2.6589	2.6589		2.8585	1.0944	3.7953	1.0935	1.0935	3.0441	3.0441
C5	1.8177	2.6589	2.6589	2.8585		3.7953	1.0944	3.0441	3.0441	1.0935	1.0935
H6	2.3581	2.8957	2.8957	1.0944	3.7953		4.6201	1.7947	1.7947	4.0331	4.0331
H7	2.3581	2.8957	2.8957	3.7953	1.0944	4.6201		4.0331	4.0331	1.7947	1.7947
H8	2.4140	3.5751	2.8606	1.0935	3.0441	1.7947	4.0331		1.8102	3.3540	2.8235
H9	2.4140	2.8606	3.5751	1.0935	3.0441	1.7947	4.0331	1.8102		2.8235	3.3540
H10	2.4140	2.8606	3.5751	3.0441	1.0935	4.0331	1.7947	3.3540	2.8235		1.8102
H11	2.4140	3.5751	2.8606	3.0441	1.0935	4.0331	1.7947	2.8235	3.3540	1.8102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.436	S1	C4	H8	109.511
S1	C4	H9	109.511	S1	C5	H7	105.436
S1	C5	H10	109.511	S1	C5	H11	109.511
O2	S1	O3	120.583	O2	S1	C4	107.830
O2	S1	C5	107.830	O3	S1	C4	107.830
O3	S1	C5	107.830	C4	S1	C5	103.681
H6	C4	H8	110.229	H6	C4	H9	110.229
H7	C5	H10	110.229	H7	C5	H11	110.229
H8	C4	H9	111.729	H10	C5	H11	111.729

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

using model chemistry: BLYP/Def2TZVPP

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	0.697
2	O	-0.436
3	O	-0.436
4	C	-0.287
5	C	-0.287
6	H	0.130
7	H	0.130
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122

<r²>	130.204
(<r²>)^1/2	11.411

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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