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	hartrees
Energy at 0K	-628.510702
Energy at 298.15K
HF Energy	-628.510702
Nuclear repulsion energy	269.646736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3050	0.64
2	A₁	3065	2953	1.99
3	A₁	1460	1407	4.66
4	A₁	1354	1305	10.99
5	A₁	1103	1063	172.30
6	A₁	1004	967	2.23
7	A₁	640	617	11.98
8	A₁	453	437	26.30
9	A₁	257	248	2.58
10	A₂	3168	3052	0.00
11	A₂	1452	1399	0.00
12	A₂	939	905	0.00
13	A₂	286	276	0.00
14	A₂	172	166	0.00
15	B₁	3172	3056	2.24
16	B₁	1466	1413	10.53
17	B₁	1275	1228	246.29
18	B₁	989	953	0.00
19	B₁	346	333	0.91
20	B₁	204	196	0.50
21	B₂	3165	3049	0.39
22	B₂	3063	2950	0.01
23	B₂	1450	1397	6.82
24	B₂	1336	1287	9.22
25	B₂	946	911	52.87
26	B₂	712	686	54.50
27	B₂	432	417	37.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.284	0.000	0.924
O3	1.284	0.000	0.924
C4	0.000	1.431	-0.928
C5	0.000	-1.431	-0.928
H6	0.000	2.306	-0.279
H7	0.000	-2.306	-0.279
H8	0.902	1.410	-1.536
H9	-0.902	1.410	-1.536
H10	-0.902	-1.410	-1.536
H11	0.902	-1.410	-1.536

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4788	1.4788	1.8168	1.8168	2.3533	2.3533	2.4051	2.4051	2.4051	2.4051
O2	1.4788		2.5689	2.6697	2.6697	2.9008	2.9008	3.5804	2.8611	2.8611	3.5804
O3	1.4788	2.5689		2.6697	2.6697	2.9008	2.9008	2.8611	3.5804	3.5804	2.8611
C4	1.8168	2.6697	2.6697		2.8629	1.0885	3.7931	1.0879	1.0879	3.0426	3.0426
C5	1.8168	2.6697	2.6697	2.8629		3.7931	1.0885	3.0426	3.0426	1.0879	1.0879
H6	2.3533	2.9008	2.9008	1.0885	3.7931		4.6116	1.7873	1.7873	4.0250	4.0250
H7	2.3533	2.9008	2.9008	3.7931	1.0885	4.6116		4.0250	4.0250	1.7873	1.7873
H8	2.4051	3.5804	2.8611	1.0879	3.0426	1.7873	4.0250		1.8034	3.3475	2.8202
H9	2.4051	2.8611	3.5804	1.0879	3.0426	1.7873	4.0250	1.8034		2.8202	3.3475
H10	2.4051	2.8611	3.5804	3.0426	1.0879	4.0250	1.7873	3.3475	2.8202		1.8034
H11	2.4051	3.5804	2.8611	3.0426	1.0879	4.0250	1.7873	2.8202	3.3475	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.431	S1	C4	H8	109.200
S1	C4	H9	109.200	S1	C5	H7	105.431
S1	C5	H10	109.200	S1	C5	H11	109.200
O2	S1	O3	120.589	O2	S1	C4	107.768
O2	S1	C5	107.768	O3	S1	C4	107.768
O3	S1	C5	107.768	C4	S1	C5	103.977
H6	C4	H8	110.414	H6	C4	H9	110.414
H7	C5	H10	110.414	H7	C5	H11	110.414
H8	C4	H9	111.962	H10	C5	H11	111.962

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

using model chemistry: B3LYPultrafine/TZVP

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	0.667
2	O	-0.407
3	O	-0.407
4	C	-0.390
5	C	-0.390
6	H	0.170
7	H	0.170
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	131.027
(<r²>)^1/2	11.447

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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