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	hartrees
Energy at 0K	-628.126610
Energy at 298.15K
HF Energy	-628.126610
Nuclear repulsion energy	272.656157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	3093	1.26
2	A₁	2994	2994	1.68
3	A₁	1406	1406	2.78
4	A₁	1285	1285	22.64
5	A₁	1135	1135	134.75
6	A₁	966	966	2.43
7	A₁	645	645	13.16
8	A₁	468	468	18.52
9	A₁	259	259	2.48
10	A₂	3097	3097	0.00
11	A₂	1394	1394	0.00
12	A₂	890	890	0.00
13	A₂	283	283	0.00
14	A₂	168	168	0.00
15	B₁	3101	3101	2.82
16	B₁	1412	1412	2.72
17	B₁	1330	1330	204.15
18	B₁	946	946	1.23
19	B₁	343	343	0.16
20	B₁	198	198	0.48
21	B₂	3092	3092	0.56
22	B₂	2991	2991	0.04
23	B₂	1396	1396	6.04
24	B₂	1270	1270	16.45
25	B₂	900	900	70.97
26	B₂	703	703	47.16
27	B₂	436	436	25.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.193
O2	-1.264	0.000	0.914
O3	1.264	0.000	0.914
C4	0.000	1.411	-0.920
C5	0.000	-1.411	-0.920
H6	0.000	2.294	-0.270
H7	0.000	-2.294	-0.270
H8	0.907	1.395	-1.534
H9	-0.907	1.395	-1.534
H10	-0.907	-1.395	-1.534
H11	0.907	-1.395	-1.534

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4553	1.4553	1.7973	1.7973	2.3402	2.3402	2.3984	2.3984	2.3984	2.3984
O2	1.4553		2.5287	2.6368	2.6368	2.8744	2.8744	3.5572	2.8401	2.8401	3.5572
O3	1.4553	2.5287		2.6368	2.6368	2.8744	2.8744	2.8401	3.5572	3.5572	2.8401
C4	1.7973	2.6368	2.6368		2.8217	1.0965	3.7614	1.0956	1.0956	3.0119	3.0119
C5	1.7973	2.6368	2.6368	2.8217		3.7614	1.0965	3.0119	3.0119	1.0956	1.0956
H6	2.3402	2.8744	2.8744	1.0965	3.7614		4.5878	1.7971	1.7971	4.0034	4.0034
H7	2.3402	2.8744	2.8744	3.7614	1.0965	4.5878		4.0034	4.0034	1.7971	1.7971
H8	2.3984	3.5572	2.8401	1.0956	3.0119	1.7971	4.0034		1.8142	3.3275	2.7894
H9	2.3984	2.8401	3.5572	1.0956	3.0119	1.7971	4.0034	1.8142		2.7894	3.3275
H10	2.3984	2.8401	3.5572	3.0119	1.0956	4.0034	1.7971	3.3275	2.7894		1.8142
H11	2.3984	3.5572	2.8401	3.0119	1.0956	4.0034	1.7971	2.7894	3.3275	1.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.360	S1	C4	H8	109.616
S1	C4	H9	109.616	S1	C5	H7	105.360
S1	C5	H10	109.616	S1	C5	H11	109.616
O2	S1	O3	120.639	O2	S1	C4	107.864
O2	S1	C5	107.864	O3	S1	C4	107.864
O3	S1	C5	107.864	C4	S1	C5	103.441
H6	C4	H8	110.134	H6	C4	H9	110.134
H7	C5	H10	110.134	H7	C5	H11	110.134
H8	C4	H9	111.781	H10	C5	H11	111.781

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

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	0.707
2	O	-0.413
3	O	-0.413
4	C	-0.294
5	C	-0.294
6	H	0.130
7	H	0.130
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112

<r²>	128.208
(<r²>)^1/2	11.323

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

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