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	hartrees
Energy at 0K	-628.104243
Energy at 298.15K
HF Energy	-628.104243
Nuclear repulsion energy	270.698757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	3077	0.93
2	A₁	2996	2975	1.67
3	A₁	1405	1395	2.95
4	A₁	1280	1271	18.15
5	A₁	1109	1102	136.04
6	A₁	964	957	1.06
7	A₁	632	628	13.57
8	A₁	455	452	18.25
9	A₁	253	251	2.40
10	A₂	3101	3080	0.00
11	A₂	1394	1384	0.00
12	A₂	888	882	0.00
13	A₂	275	274	0.00
14	A₂	162	161	0.00
15	B₁	3105	3083	2.30
16	B₁	1411	1401	5.92
17	B₁	1296	1287	198.68
18	B₁	943	936	0.80
19	B₁	334	332	0.21
20	B₁	191	190	0.45
21	B₂	3098	3076	0.63
22	B₂	2993	2972	0.05
23	B₂	1394	1385	6.34
24	B₂	1264	1256	13.36
25	B₂	899	893	63.31
26	B₂	692	687	49.73
27	B₂	423	420	26.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.193
O2	-1.277	0.000	0.922
O3	1.277	0.000	0.922
C4	0.000	1.420	-0.928
C5	0.000	-1.420	-0.928
H6	0.000	2.301	-0.275
H7	0.000	-2.301	-0.275
H8	0.908	1.399	-1.540
H9	-0.908	1.399	-1.540
H10	-0.908	-1.399	-1.540
H11	0.908	-1.399	-1.540

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4699	1.4699	1.8092	1.8092	2.3480	2.3480	2.4049	2.4049	2.4049	2.4049
O2	1.4699		2.5534	2.6583	2.6583	2.8907	2.8907	3.5760	2.8549	2.8549	3.5760
O3	1.4699	2.5534		2.6583	2.6583	2.8907	2.8907	2.8549	3.5760	3.5760	2.8549
C4	1.8092	2.6583	2.6583		2.8404	1.0960	3.7778	1.0953	1.0953	3.0241	3.0241
C5	1.8092	2.6583	2.6583	2.8404		3.7778	1.0960	3.0241	3.0241	1.0953	1.0953
H6	2.3480	2.8907	2.8907	1.0960	3.7778		4.6017	1.7993	1.7993	4.0138	4.0138
H7	2.3480	2.8907	2.8907	3.7778	1.0960	4.6017		4.0138	4.0138	1.7993	1.7993
H8	2.4049	3.5760	2.8549	1.0953	3.0241	1.7993	4.0138		1.8161	3.3352	2.7974
H9	2.4049	2.8549	3.5760	1.0953	3.0241	1.7993	4.0138	1.8161		2.7974	3.3352
H10	2.4049	2.8549	3.5760	3.0241	1.0953	4.0138	1.7993	3.3352	2.7974		1.8161
H11	2.4049	3.5760	2.8549	3.0241	1.0953	4.0138	1.7993	2.7974	3.3352	1.8161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.184	S1	C4	H8	109.317
S1	C4	H9	109.317	S1	C5	H7	105.184
S1	C5	H10	109.317	S1	C5	H11	109.317
O2	S1	O3	120.580	O2	S1	C4	107.881
O2	S1	C5	107.881	O3	S1	C4	107.881
O3	S1	C5	107.881	C4	S1	C5	103.440
H6	C4	H8	110.391	H6	C4	H9	110.391
H7	C5	H10	110.391	H7	C5	H11	110.391
H8	C4	H9	112.005	H10	C5	H11	112.005

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

using model chemistry: PBEPBEultrafine/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	0.724
2	O	-0.419
3	O	-0.419
4	C	-0.300
5	C	-0.300
6	H	0.131
7	H	0.131
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113

<r²>	129.695
(<r²>)^1/2	11.388

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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