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	hartrees
Energy at 0K	-628.004495
Energy at 298.15K
HF Energy	-628.004495
Nuclear repulsion energy	271.577147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	3079	0.97
2	A₁	3000	2969	1.33
3	A₁	1408	1393	1.09
4	A₁	1282	1269	17.87
5	A₁	1126	1114	123.60
6	A₁	962	952	2.90
7	A₁	643	636	11.43
8	A₁	461	456	16.50
9	A₁	258	255	2.54
10	A₂	3111	3079	0.00
11	A₂	1393	1378	0.00
12	A₂	879	870	0.00
13	A₂	271	268	0.00
14	A₂	171	169	0.00
15	B₁	3115	3083	3.00
16	B₁	1412	1398	2.25
17	B₁	1328	1314	178.41
18	B₁	937	927	2.18
19	B₁	334	330	0.02
20	B₁	202	200	0.43
21	B₂	3110	3078	0.51
22	B₂	2998	2967	0.02
23	B₂	1397	1382	5.94
24	B₂	1264	1251	9.86
25	B₂	895	886	67.14
26	B₂	697	690	41.64
27	B₂	427	422	22.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.198
O2	-1.271	0.000	0.918
O3	1.271	0.000	0.918
C4	0.000	1.412	-0.927
C5	0.000	-1.412	-0.927
H6	0.000	2.302	-0.282
H7	0.000	-2.302	-0.282
H8	0.909	1.392	-1.545
H9	-0.909	1.392	-1.545
H10	-0.909	-1.392	-1.545
H11	0.909	-1.392	-1.545

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4606	1.4606	1.8057	1.8057	2.3518	2.3518	2.4089	2.4089	2.4089	2.4089
O2	1.4606		2.5419	2.6484	2.6484	2.8906	2.8906	3.5714	2.8521	2.8521	3.5714
O3	1.4606	2.5419		2.6484	2.6484	2.8906	2.8906	2.8521	3.5714	3.5714	2.8521
C4	1.8057	2.6484	2.6484		2.8242	1.0995	3.7700	1.0989	1.0989	3.0121	3.0121
C5	1.8057	2.6484	2.6484	2.8242		3.7700	1.0995	3.0121	3.0121	1.0989	1.0989
H6	2.3518	2.8906	2.8906	1.0995	3.7700		4.6046	1.8024	1.8024	4.0090	4.0090
H7	2.3518	2.8906	2.8906	3.7700	1.0995	4.6046		4.0090	4.0090	1.8024	1.8024
H8	2.4089	3.5714	2.8521	1.0989	3.0121	1.8024	4.0090		1.8175	3.3255	2.7849
H9	2.4089	2.8521	3.5714	1.0989	3.0121	1.8024	4.0090	1.8175		2.7849	3.3255
H10	2.4089	2.8521	3.5714	3.0121	1.0989	4.0090	1.8024	3.3255	2.7849		1.8175
H11	2.4089	3.5714	2.8521	3.0121	1.0989	4.0090	1.8024	2.7849	3.3255	1.8175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.503	S1	C4	H8	109.649
S1	C4	H9	109.649	S1	C5	H7	105.503
S1	C5	H10	109.649	S1	C5	H11	109.649
O2	S1	O3	120.959	O2	S1	C4	107.885
O2	S1	C5	107.885	O3	S1	C4	107.885
O3	S1	C5	107.885	C4	S1	C5	102.888
H6	C4	H8	110.139	H6	C4	H9	110.139
H7	C5	H10	110.139	H7	C5	H11	110.139
H8	C4	H9	111.582	H10	C5	H11	111.582

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.414
2	O	-0.253
3	O	-0.253
4	C	-0.476
5	C	-0.476
6	H	0.189
7	H	0.189
8	H	0.167
9	H	0.167
10	H	0.167
11	H	0.167

<r²>	128.529
(<r²>)^1/2	11.337

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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