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	hartrees
Energy at 0K	-628.356999
Energy at 298.15K
HF Energy	-628.356999
Nuclear repulsion energy	270.592711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3064	0.42
2	A₁	3076	2944	2.38
3	A₁	1426	1365	3.67
4	A₁	1323	1266	18.02
5	A₁	1115	1067	154.49
6	A₁	994	951	0.01
7	A₁	675	647	6.88
8	A₁	456	437	25.09
9	A₁	265	254	3.07
10	A₂	3199	3062	0.00
11	A₂	1425	1364	0.00
12	A₂	918	879	0.00
13	A₂	286	274	0.00
14	A₂	167	160	0.00
15	B₁	3202	3065	1.23
16	B₁	1443	1382	9.48
17	B₁	1281	1226	252.16
18	B₁	972	930	0.48
19	B₁	344	329	0.25
20	B₁	204	195	0.37
21	B₂	3199	3062	0.53
22	B₂	3074	2942	0.00
23	B₂	1416	1355	6.45
24	B₂	1306	1250	12.76
25	B₂	931	892	56.69
26	B₂	735	703	30.33
27	B₂	438	419	38.68

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.185
O2	-1.284	0.000	0.922
O3	1.284	0.000	0.922
C4	0.000	1.417	-0.921
C5	0.000	-1.417	-0.921
H6	0.000	2.295	-0.266
H7	0.000	-2.295	-0.266
H8	0.909	1.389	-1.530
H9	-0.909	1.389	-1.530
H10	-0.909	-1.389	-1.530
H11	0.909	-1.389	-1.530

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4807	1.4807	1.7972	1.7972	2.3384	2.3384	2.3868	2.3868	2.3868	2.3868
O2	1.4807		2.5685	2.6555	2.6555	2.8852	2.8852	3.5711	2.8428	2.8428	3.5711
O3	1.4807	2.5685		2.6555	2.6555	2.8852	2.8852	2.8428	3.5711	3.5711	2.8428
C4	1.7972	2.6555	2.6555		2.8339	1.0951	3.7688	1.0949	1.0949	3.0120	3.0120
C5	1.7972	2.6555	2.6555	2.8339		3.7688	1.0951	3.0120	3.0120	1.0949	1.0949
H6	2.3384	2.8852	2.8852	1.0951	3.7688		4.5891	1.8013	1.8013	3.9993	3.9993
H7	2.3384	2.8852	2.8852	3.7688	1.0951	4.5891		3.9993	3.9993	1.8013	1.8013
H8	2.3868	3.5711	2.8428	1.0949	3.0120	1.8013	3.9993		1.8185	3.3205	2.7783
H9	2.3868	2.8428	3.5711	1.0949	3.0120	1.8013	3.9993	1.8185		2.7783	3.3205
H10	2.3868	2.8428	3.5711	3.0120	1.0949	3.9993	1.8013	3.3205	2.7783		1.8185
H11	2.3868	3.5711	2.8428	3.0120	1.0949	3.9993	1.8013	2.7783	3.3205	1.8185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.307	S1	C4	H8	108.804
S1	C4	H9	108.804	S1	C5	H7	105.307
S1	C5	H10	108.804	S1	C5	H11	108.804
O2	S1	O3	120.297	O2	S1	C4	107.829
O2	S1	C5	107.829	O3	S1	C4	107.829
O3	S1	C5	107.829	C4	S1	C5	104.078
H6	C4	H8	110.680	H6	C4	H9	110.680
H7	C5	H10	110.680	H7	C5	H11	110.680
H8	C4	H9	112.292	H10	C5	H11	112.292

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

using model chemistry: wB97X-D/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	1.609
2	O	-0.892
3	O	-0.892
4	C	0.273
5	C	0.273
6	H	-0.050
7	H	-0.050
8	H	-0.068
9	H	-0.068
10	H	-0.068
11	H	-0.068

<r²>	129.614
(<r²>)^1/2	11.385

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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