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	hartrees
Energy at 0K	-628.417478
Energy at 298.15K
HF Energy	-628.417478
Nuclear repulsion energy	273.578458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3047	0.58
2	A₁	3066	2948	1.44
3	A₁	1451	1395	3.22
4	A₁	1337	1286	22.23
5	A₁	1162	1117	153.40
6	A₁	1002	964	1.70
7	A₁	673	647	12.23
8	A₁	481	463	23.04
9	A₁	265	255	2.68
10	A₂	3173	3052	0.00
11	A₂	1440	1385	0.00
12	A₂	924	889	0.00
13	A₂	289	278	0.00
14	A₂	177	170	0.00
15	B₁	3178	3055	1.65
16	B₁	1457	1402	5.41
17	B₁	1351	1299	229.17
18	B₁	982	944	1.19
19	B₁	350	337	0.28
20	B₁	209	201	0.50
21	B₂	3167	3046	0.77
22	B₂	3063	2946	0.15
23	B₂	1440	1385	6.01
24	B₂	1320	1270	15.30
25	B₂	937	901	73.29
26	B₂	734	706	44.03
27	B₂	447	430	33.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.188
O2	-1.259	0.000	0.913
O3	1.259	0.000	0.913
C4	0.000	1.409	-0.915
C5	0.000	-1.409	-0.915
H6	0.000	2.284	-0.266
H7	0.000	-2.284	-0.266
H8	0.901	1.393	-1.524
H9	-0.901	1.393	-1.524
H10	-0.901	-1.393	-1.524
H11	0.901	-1.393	-1.524

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4529	1.4529	1.7895	1.7895	2.3283	2.3283	2.3841	2.3841	2.3841	2.3841
O2	1.4529		2.5187	2.6290	2.6290	2.8618	2.8618	3.5420	2.8294	2.8294	3.5420
O3	1.4529	2.5187		2.6290	2.6290	2.8618	2.8618	2.8294	3.5420	3.5420	2.8294
C4	1.7895	2.6290	2.6290		2.8179	1.0890	3.7490	1.0879	1.0879	3.0053	3.0053
C5	1.7895	2.6290	2.6290	2.8179		3.7490	1.0890	3.0053	3.0053	1.0879	1.0879
H6	2.3283	2.8618	2.8618	1.0890	3.7490		4.5670	1.7856	1.7856	3.9886	3.9886
H7	2.3283	2.8618	2.8618	3.7490	1.0890	4.5670		3.9886	3.9886	1.7856	1.7856
H8	2.3841	3.5420	2.8294	1.0879	3.0053	1.7856	3.9886		1.8027	3.3177	2.7853
H9	2.3841	2.8294	3.5420	1.0879	3.0053	1.7856	3.9886	1.8027		2.7853	3.3177
H10	2.3841	2.8294	3.5420	3.0053	1.0879	3.9886	1.7856	3.3177	2.7853		1.8027
H11	2.3841	3.5420	2.8294	3.0053	1.0879	3.9886	1.7856	2.7853	3.3177	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.366	S1	C4	H8	109.471
S1	C4	H9	109.471	S1	C5	H7	105.366
S1	C5	H10	109.471	S1	C5	H11	109.471
O2	S1	O3	120.177	O2	S1	C4	107.905
O2	S1	C5	107.905	O3	S1	C4	107.905
O3	S1	C5	107.905	C4	S1	C5	103.876
H6	C4	H8	110.217	H6	C4	H9	110.217
H7	C5	H10	110.217	H7	C5	H11	110.217
H8	C4	H9	111.888	H10	C5	H11	111.888

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

using model chemistry: B3PW91/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	0.784
2	O	-0.459
3	O	-0.459
4	C	-0.280
5	C	-0.280
6	H	0.127
7	H	0.127
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.110

<r²>	127.356
(<r²>)^1/2	11.285

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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