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	hartrees
Energy at 0K	-628.110732
Energy at 298.15K
HF Energy	-628.110732
Nuclear repulsion energy	270.532667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	3063	0.62
2	A₁	2995	2961	1.89
3	A₁	1404	1388	3.06
4	A₁	1279	1265	15.99
5	A₁	1097	1085	141.61
6	A₁	963	953	0.39
7	A₁	632	624	11.80
8	A₁	451	446	18.08
9	A₁	252	249	2.49
10	A₂	3099	3065	0.00
11	A₂	1392	1377	0.00
12	A₂	889	879	0.00
13	A₂	275	272	0.00
14	A₂	164	163	0.00
15	B₁	3103	3068	1.36
16	B₁	1409	1394	6.72
17	B₁	1274	1260	227.79
18	B₁	941	931	0.59
19	B₁	333	329	0.15
20	B₁	193	191	0.35
21	B₂	3096	3062	1.00
22	B₂	2992	2959	0.07
23	B₂	1393	1377	6.42
24	B₂	1264	1250	12.38
25	B₂	898	888	55.93
26	B₂	693	685	44.67
27	B₂	422	417	25.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.277	0.000	0.923
O3	1.277	0.000	0.923
C4	0.000	1.421	-0.927
C5	0.000	-1.421	-0.927
H6	0.000	2.301	-0.274
H7	0.000	-2.301	-0.274
H8	0.908	1.399	-1.539
H9	-0.908	1.399	-1.539
H10	-0.908	-1.399	-1.539
H11	0.908	-1.399	-1.539

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4724	1.4724	1.8084	1.8084	2.3477	2.3477	2.4026	2.4026	2.4026	2.4026
O2	1.4724		2.5547	2.6601	2.6601	2.8914	2.8914	3.5770	2.8555	2.8555	3.5770
O3	1.4724	2.5547		2.6601	2.6601	2.8914	2.8914	2.8555	3.5770	3.5770	2.8555
C4	1.8084	2.6601	2.6601		2.8429	1.0960	3.7797	1.0952	1.0952	3.0253	3.0253
C5	1.8084	2.6601	2.6601	2.8429		3.7797	1.0960	3.0253	3.0253	1.0952	1.0952
H6	2.3477	2.8914	2.8914	1.0960	3.7797		4.6026	1.8001	1.8001	4.0144	4.0144
H7	2.3477	2.8914	2.8914	3.7797	1.0960	4.6026		4.0144	4.0144	1.8001	1.8001
H8	2.4026	3.5770	2.8555	1.0952	3.0253	1.8001	4.0144		1.8165	3.3354	2.7974
H9	2.4026	2.8555	3.5770	1.0952	3.0253	1.8001	4.0144	1.8165		2.7974	3.3354
H10	2.4026	2.8555	3.5770	3.0253	1.0952	4.0144	1.8001	3.3354	2.7974		1.8165
H11	2.4026	3.5770	2.8555	3.0253	1.0952	4.0144	1.8001	2.7974	3.3354	1.8165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.212	S1	C4	H8	109.201
S1	C4	H9	109.201	S1	C5	H7	105.212
S1	C5	H10	109.201	S1	C5	H11	109.201
O2	S1	O3	120.340	O2	S1	C4	107.909
O2	S1	C5	107.909	O3	S1	C4	107.909
O3	S1	C5	107.909	C4	S1	C5	103.630
H6	C4	H8	110.467	H6	C4	H9	110.467
H7	C5	H10	110.467	H7	C5	H11	110.467
H8	C4	H9	112.050	H10	C5	H11	112.050

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	2.017
2	O	-0.891
3	O	-0.891
4	C	-0.692
5	C	-0.692
6	H	0.171
7	H	0.171
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202

<r²>	130.040
(<r²>)^1/2	11.403

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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