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	hartrees
Energy at 0K	-626.552525
Energy at 298.15K	-626.560871
HF Energy	-626.552525
Nuclear repulsion energy	277.537683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	2977	2.68
2	A₁	3197	2892	2.98
3	A₁	1578	1428	3.40
4	A₁	1494	1352	20.88
5	A₁	1265	1144	204.44
6	A₁	1105	1000	0.41
7	A₁	753	681	8.28
8	A₁	543	491	38.46
9	A₁	291	263	2.80
10	A₂	3293	2979	0.00
11	A₂	1568	1418	0.00
12	A₂	1028	930	0.00
13	A₂	326	295	0.00
14	A₂	203	183	0.00
15	B₁	3299	2985	5.70
16	B₁	1584	1433	5.87
17	B₁	1453	1315	319.87
18	B₁	1089	985	0.51
19	B₁	389	352	0.68
20	B₁	236	213	0.42
21	B₂	3289	2975	0.01
22	B₂	3193	2889	0.08
23	B₂	1569	1419	4.55
24	B₂	1478	1337	10.77
25	B₂	1038	939	78.97
26	B₂	820	742	31.92
27	B₂	502	454	55.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.183
O2	-1.230	0.000	0.903
O3	1.230	0.000	0.903
C4	0.000	1.399	-0.901
C5	0.000	-1.399	-0.901
H6	0.000	2.270	-0.261
H7	0.000	-2.270	-0.261
H8	0.893	1.384	-1.507
H9	-0.893	1.384	-1.507
H10	-0.893	-1.384	-1.507
H11	0.893	-1.384	-1.507

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4247	1.4247	1.7701	1.7701	2.3130	2.3130	2.3601	2.3601	2.3601	2.3601
O2	1.4247		2.4590	2.5929	2.5929	2.8318	2.8318	3.4969	2.7994	2.7994	3.4969
O3	1.4247	2.4590		2.5929	2.5929	2.8318	2.8318	2.7994	3.4969	3.4969	2.7994
C4	1.7701	2.5929	2.5929		2.7989	1.0804	3.7248	1.0793	1.0793	2.9856	2.9856
C5	1.7701	2.5929	2.5929	2.7989		3.7248	1.0804	2.9856	2.9856	1.0793	1.0793
H6	2.3130	2.8318	2.8318	1.0804	3.7248		4.5400	1.7703	1.7703	3.9627	3.9627
H7	2.3130	2.8318	2.8318	3.7248	1.0804	4.5400		3.9627	3.9627	1.7703	1.7703
H8	2.3601	3.4969	2.7994	1.0793	2.9856	1.7703	3.9627		1.7858	3.2946	2.7686
H9	2.3601	2.7994	3.4969	1.0793	2.9856	1.7703	3.9627	1.7858		2.7686	3.2946
H10	2.3601	2.7994	3.4969	2.9856	1.0793	3.9627	1.7703	3.2946	2.7686		1.7858
H11	2.3601	3.4969	2.7994	2.9856	1.0793	3.9627	1.7703	2.7686	3.2946	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.928	S1	C4	H8	109.441
S1	C4	H9	109.441	S1	C5	H7	105.928
S1	C5	H10	109.441	S1	C5	H11	109.441
O2	S1	O3	119.312	O2	S1	C4	108.020
O2	S1	C5	108.020	O3	S1	C4	108.020
O3	S1	C5	108.020	C4	S1	C5	104.481
H6	C4	H8	110.113	H6	C4	H9	110.113
H7	C5	H10	110.113	H7	C5	H11	110.113
H8	C4	H9	111.640	H10	C5	H11	111.640

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

using model chemistry: HF/daug-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	4.527
2	O	-1.641
3	O	-1.641
4	C	-1.805
5	C	-1.805
6	H	0.365
7	H	0.365
8	H	0.408
9	H	0.408
10	H	0.408
11	H	0.408

<r²>	125.075
(<r²>)^1/2	11.184

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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