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	hartrees
Energy at 0K	-628.426232
Energy at 298.15K
HF Energy	-628.426232
Nuclear repulsion energy	273.327395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3050	1.12
2	A₁	3091	2950	2.24
3	A₁	1478	1411	5.11
4	A₁	1381	1318	23.09
5	A₁	1156	1103	191.32
6	A₁	1027	980	0.47
7	A₁	684	653	10.97
8	A₁	481	459	28.00
9	A₁	271	259	2.56
10	A₂	3201	3055	0.00
11	A₂	1465	1398	0.00
12	A₂	951	908	0.00
13	A₂	292	278	0.00
14	A₂	189	181	0.00
15	B₁	3205	3059	3.45
16	B₁	1483	1415	15.12
17	B₁	1347	1286	249.51
18	B₁	1013	967	1.71
19	B₁	357	341	0.63
20	B₁	220	210	0.70
21	B₂	3194	3048	0.34
22	B₂	3088	2947	0.02
23	B₂	1468	1401	8.03
24	B₂	1361	1299	23.95
25	B₂	964	920	72.25
26	B₂	750	716	47.43
27	B₂	452	432	39.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.265	0.000	0.911
O3	1.265	0.000	0.911
C4	0.000	1.407	-0.915
C5	0.000	-1.407	-0.915
H6	0.000	2.286	-0.272
H7	0.000	-2.286	-0.272
H8	0.901	1.396	-1.525
H9	-0.901	1.396	-1.525
H10	-0.901	-1.396	-1.525
H11	0.901	-1.396	-1.525

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4552	1.4552	1.7894	1.7894	2.3320	2.3320	2.3885	2.3885	2.3885	2.3885
O2	1.4552		2.5295	2.6289	2.6289	2.8673	2.8673	3.5455	2.8310	2.8310	3.5455
O3	1.4552	2.5295		2.6289	2.6289	2.8673	2.8673	2.8310	3.5455	3.5455	2.8310
C4	1.7894	2.6289	2.6289		2.8139	1.0890	3.7483	1.0881	1.0881	3.0068	3.0068
C5	1.7894	2.6289	2.6289	2.8139		3.7483	1.0890	3.0068	3.0068	1.0881	1.0881
H6	2.3320	2.8673	2.8673	1.0890	3.7483		4.5714	1.7816	1.7816	3.9923	3.9923
H7	2.3320	2.8673	2.8673	3.7483	1.0890	4.5714		3.9923	3.9923	1.7816	1.7816
H8	2.3885	3.5455	2.8310	1.0881	3.0068	1.7816	3.9923		1.8013	3.3228	2.7922
H9	2.3885	2.8310	3.5455	1.0881	3.0068	1.7816	3.9923	1.8013		2.7922	3.3228
H10	2.3885	2.8310	3.5455	3.0068	1.0881	3.9923	1.7816	3.3228	2.7922		1.8013
H11	2.3885	3.5455	2.8310	3.0068	1.0881	3.9923	1.7816	2.7922	3.3228	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.636	S1	C4	H8	109.803
S1	C4	H9	109.803	S1	C5	H7	105.636
S1	C5	H10	109.803	S1	C5	H11	109.803
O2	S1	O3	120.716	O2	S1	C4	107.793
O2	S1	C5	107.793	O3	S1	C4	107.793
O3	S1	C5	107.793	C4	S1	C5	103.678
H6	C4	H8	109.841	H6	C4	H9	109.841
H7	C5	H10	109.841	H7	C5	H11	109.841
H8	C4	H9	111.737	H10	C5	H11	111.737

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

using model chemistry: mPW1PW91/6-311G*

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	1.004
2	O	-0.505
3	O	-0.505
4	C	-0.841
5	C	-0.841
6	H	0.300
7	H	0.300
8	H	0.272
9	H	0.272
10	H	0.272
11	H	0.272

<r²>	127.930
(<r²>)^1/2	11.311

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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