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	hartrees
Energy at 0K	-628.347808
Energy at 298.15K
HF Energy	-628.347808
Nuclear repulsion energy	272.523648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3050	0.32
2	A₁	3109	2948	1.24
3	A₁	1490	1413	3.45
4	A₁	1391	1319	19.59
5	A₁	1168	1107	169.41
6	A₁	1032	978	0.71
7	A₁	692	656	11.29
8	A₁	485	460	25.11
9	A₁	269	255	2.60
10	A₂	3219	3053	0.00
11	A₂	1479	1402	0.00
12	A₂	959	909	0.00
13	A₂	284	269	0.00
14	A₂	190	180	0.00
15	B₁	3223	3056	1.84
16	B₁	1496	1419	12.08
17	B₁	1365	1295	231.12
18	B₁	1018	965	1.81
19	B₁	358	339	0.55
20	B₁	220	209	0.54
21	B₂	3216	3049	1.02
22	B₂	3107	2946	0.12
23	B₂	1480	1404	8.77
24	B₂	1372	1301	18.39
25	B₂	970	920	73.28
26	B₂	761	722	47.37
27	B₂	447	424	35.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.192
O2	-1.271	0.000	0.914
O3	1.271	0.000	0.914
C4	0.000	1.408	-0.917
C5	0.000	-1.408	-0.917
H6	0.000	2.293	-0.279
H7	0.000	-2.293	-0.279
H8	0.901	1.395	-1.531
H9	-0.901	1.395	-1.531
H10	-0.901	-1.395	-1.531
H11	0.901	-1.395	-1.531

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4617	1.4617	1.7916	1.7916	2.3406	2.3406	2.3926	2.3926	2.3926	2.3926
O2	1.4617		2.5415	2.6358	2.6358	2.8799	2.8799	3.5552	2.8388	2.8388	3.5552
O3	1.4617	2.5415		2.6358	2.6358	2.8799	2.8799	2.8388	3.5552	3.5552	2.8388
C4	1.7916	2.6358	2.6358		2.8152	1.0914	3.7551	1.0906	1.0906	3.0069	3.0069
C5	1.7916	2.6358	2.6358	2.8152		3.7551	1.0914	3.0069	3.0069	1.0906	1.0906
H6	2.3406	2.8799	2.8799	1.0914	3.7551		4.5858	1.7854	1.7854	3.9973	3.9973
H7	2.3406	2.8799	2.8799	3.7551	1.0914	4.5858		3.9973	3.9973	1.7854	1.7854
H8	2.3926	3.5552	2.8388	1.0906	3.0069	1.7854	3.9973		1.8021	3.3208	2.7892
H9	2.3926	2.8388	3.5552	1.0906	3.0069	1.7854	3.9973	1.8021		2.7892	3.3208
H10	2.3926	2.8388	3.5552	3.0069	1.0906	3.9973	1.7854	3.3208	2.7892		1.8021
H11	2.3926	3.5552	2.8388	3.0069	1.0906	3.9973	1.7854	2.7892	3.3208	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.988	S1	C4	H8	109.821
S1	C4	H9	109.821	S1	C5	H7	105.988
S1	C5	H10	109.821	S1	C5	H11	109.821
O2	S1	O3	120.777	O2	S1	C4	107.800
O2	S1	C5	107.800	O3	S1	C4	107.800
O3	S1	C5	107.800	C4	S1	C5	103.561
H6	C4	H8	109.819	H6	C4	H9	109.819
H7	C5	H10	109.819	H7	C5	H11	109.819
H8	C4	H9	111.428	H10	C5	H11	111.428

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

using model chemistry: mPW1PW91/6-31G*

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	1.109
2	O	-0.538
3	O	-0.538
4	C	-0.718
5	C	-0.718
6	H	0.251
7	H	0.251
8	H	0.225
9	H	0.225
10	H	0.225
11	H	0.225

<r²>	128.024
(<r²>)^1/2	11.315

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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