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	hartrees
Energy at 0K	-628.471402
Energy at 298.15K
HF Energy	-628.471402
Nuclear repulsion energy	268.521737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3073	1.63
2	A₁	2990	2980	2.87
3	A₁	1425	1420	2.80
4	A₁	1295	1291	8.41
5	A₁	1069	1065	144.43
6	A₁	967	964	1.42
7	A₁	595	593	13.59
8	A₁	441	439	16.48
9	A₁	251	250	2.35
10	A₂	3084	3073	0.00
11	A₂	1415	1410	0.00
12	A₂	899	896	0.00
13	A₂	271	270	0.00
14	A₂	164	163	0.00
15	B₁	3088	3077	3.35
16	B₁	1430	1425	8.23
17	B₁	1235	1231	225.77
18	B₁	948	945	0.01
19	B₁	330	329	0.23
20	B₁	193	193	0.32
21	B₂	3082	3072	0.34
22	B₂	2987	2977	0.11
23	B₂	1415	1410	6.23
24	B₂	1280	1276	5.12
25	B₂	907	904	44.37
26	B₂	664	662	53.95
27	B₂	413	411	23.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.194
O2	-1.284	0.000	0.930
O3	1.284	0.000	0.930
C4	0.000	1.442	-0.936
C5	0.000	-1.442	-0.936
H6	0.000	2.319	-0.283
H7	0.000	-2.319	-0.283
H8	0.906	1.417	-1.546
H9	-0.906	1.417	-1.546
H10	-0.906	-1.417	-1.546
H11	0.906	-1.417	-1.546

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4796	1.4796	1.8323	1.8323	2.3674	2.3674	2.4207	2.4207	2.4207	2.4207
O2	1.4796		2.5671	2.6852	2.6852	2.9148	2.9148	3.5968	2.8783	2.8783	3.5968
O3	1.4796	2.5671		2.6852	2.6852	2.9148	2.9148	2.8783	3.5968	3.5968	2.8783
C4	1.8323	2.6852	2.6852		2.8842	1.0933	3.8173	1.0928	1.0928	3.0612	3.0612
C5	1.8323	2.6852	2.6852	2.8842		3.8173	1.0933	3.0612	3.0612	1.0928	1.0928
H6	2.3674	2.9148	2.9148	1.0933	3.8173		4.6378	1.7972	1.7972	4.0469	4.0469
H7	2.3674	2.9148	2.9148	3.8173	1.0933	4.6378		4.0469	4.0469	1.7972	1.7972
H8	2.4207	3.5968	2.8783	1.0928	3.0612	1.7972	4.0469		1.8124	3.3648	2.8349
H9	2.4207	2.8783	3.5968	1.0928	3.0612	1.7972	4.0469	1.8124		2.8349	3.3648
H10	2.4207	2.8783	3.5968	3.0612	1.0928	4.0469	1.7972	3.3648	2.8349		1.8124
H11	2.4207	3.5968	2.8783	3.0612	1.0928	4.0469	1.7972	2.8349	3.3648	1.8124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.225	S1	C4	H8	109.069
S1	C4	H9	109.069	S1	C5	H7	105.225
S1	C5	H10	109.069	S1	C5	H11	109.069
O2	S1	O3	120.340	O2	S1	C4	107.869
O2	S1	C5	107.869	O3	S1	C4	107.869
O3	S1	C5	107.869	C4	S1	C5	103.824
H6	C4	H8	110.592	H6	C4	H9	110.592
H7	C5	H10	110.592	H7	C5	H11	110.592
H8	C4	H9	112.046	H10	C5	H11	112.046

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

using model chemistry: BLYP/aug-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	2.205
2	O	-0.953
3	O	-0.953
4	C	-0.684
5	C	-0.684
6	H	0.163
7	H	0.163
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186

<r²>	132.165
(<r²>)^1/2	11.496

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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