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	hartrees
Energy at 0K	-628.104231
Energy at 298.15K
HF Energy	-628.104231
Nuclear repulsion energy	270.691803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	3074	0.96
2	A₁	2993	2973	1.68
3	A₁	1406	1396	2.88
4	A₁	1281	1272	18.20
5	A₁	1109	1101	136.22
6	A₁	965	958	1.01
7	A₁	632	628	13.55
8	A₁	455	452	18.12
9	A₁	255	253	2.45
10	A₂	3098	3077	0.00
11	A₂	1394	1385	0.00
12	A₂	887	881	0.00
13	A₂	274	272	0.00
14	A₂	173	172	0.00
15	B₁	3102	3081	2.36
16	B₁	1412	1402	6.04
17	B₁	1295	1286	198.47
18	B₁	942	936	0.82
19	B₁	334	332	0.21
20	B₁	203	202	0.45
21	B₂	3094	3073	0.61
22	B₂	2991	2970	0.04
23	B₂	1395	1386	6.50
24	B₂	1264	1255	13.10
25	B₂	900	894	63.14
26	B₂	693	688	50.32
27	B₂	423	420	26.16

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	-0.927
C5	0.000	-1.420	-0.927
H6	0.000	2.301	-0.274
H7	0.000	-2.301	-0.274
H8	0.908	1.400	-1.540
H9	-0.908	1.400	-1.540
H10	-0.908	-1.400	-1.540
H11	0.908	-1.400	-1.540

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4699	1.4699	1.8090	1.8090	2.3481	2.3481	2.4061	2.4061	2.4061	2.4061
O2	1.4699		2.5535	2.6580	2.6580	2.8905	2.8905	3.5768	2.8558	2.8558	3.5768
O3	1.4699	2.5535		2.6580	2.6580	2.8905	2.8905	2.8558	3.5768	3.5768	2.8558
C4	1.8090	2.6580	2.6580		2.8403	1.0965	3.7781	1.0957	1.0957	3.0256	3.0256
C5	1.8090	2.6580	2.6580	2.8403		3.7781	1.0965	3.0256	3.0256	1.0957	1.0957
H6	2.3481	2.8905	2.8905	1.0965	3.7781		4.6021	1.7996	1.7996	4.0156	4.0156
H7	2.3481	2.8905	2.8905	3.7781	1.0965	4.6021		4.0156	4.0156	1.7996	1.7996
H8	2.4061	3.5768	2.8558	1.0957	3.0256	1.7996	4.0156		1.8162	3.3376	2.8002
H9	2.4061	2.8558	3.5768	1.0957	3.0256	1.7996	4.0156	1.8162		2.8002	3.3376
H10	2.4061	2.8558	3.5768	3.0256	1.0957	4.0156	1.7996	3.3376	2.8002		1.8162
H11	2.4061	3.5768	2.8558	3.0256	1.0957	4.0156	1.7996	2.8002	3.3376	1.8162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.179	S1	C4	H8	109.394
S1	C4	H9	109.394	S1	C5	H7	105.179
S1	C5	H10	109.394	S1	C5	H11	109.394
O2	S1	O3	120.594	O2	S1	C4	107.874
O2	S1	C5	107.874	O3	S1	C4	107.874
O3	S1	C5	107.874	C4	S1	C5	103.453
H6	C4	H8	110.351	H6	C4	H9	110.351
H7	C5	H10	110.351	H7	C5	H11	110.351
H8	C4	H9	111.945	H10	C5	H11	111.945

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

using model chemistry: PBEPBE/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>	129.707
(<r²>)^1/2	11.389

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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