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	hartrees
Energy at 0K	-623.032399
Energy at 298.15K
HF Energy	-623.032399
Nuclear repulsion energy	260.086686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3356	3039	1.28
2	A₁	3253	2946	1.92
3	A₁	1607	1456	6.30
4	A₁	1538	1393	7.22
5	A₁	1176	1065	42.85
6	A₁	849	769	21.15
7	A₁	643	582	1.05
8	A₁	409	371	36.24
9	A₁	268	243	3.99
10	A₂	3362	3044	0.00
11	A₂	1610	1458	0.00
12	A₂	1072	970	0.00
13	A₂	231	210	0.00
14	A₂	147	133	0.00
15	B₁	3365	3048	0.36
16	B₁	1626	1472	43.80
17	B₁	1188	1076	31.85
18	B₁	999	905	0.08
19	B₁	299	271	2.19
20	B₁	178	161	0.78
21	B₂	3355	3039	3.29
22	B₂	3250	2943	0.00
23	B₂	1595	1444	16.97
24	B₂	1513	1370	2.42
25	B₂	1072	971	23.06
26	B₂	755	684	28.33
27	B₂	340	308	56.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.177
O2	-1.373	0.000	0.983
O3	1.373	0.000	0.983
C4	0.000	1.428	-0.967
C5	0.000	-1.428	-0.967
H6	0.000	2.316	-0.354
H7	0.000	-2.316	-0.354
H8	0.895	1.384	-1.565
H9	-0.895	1.384	-1.565
H10	-0.895	-1.384	-1.565
H11	0.895	-1.384	-1.565

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5922	1.5922	1.8300	1.8300	2.3765	2.3765	2.3986	2.3986	2.3986	2.3986
O2	1.5922		2.7466	2.7798	2.7798	3.0067	3.0067	3.6817	2.9393	2.9393	3.6817
O3	1.5922	2.7466		2.7798	2.7798	3.0067	3.0067	2.9393	3.6817	3.6817	2.9393
C4	1.8300	2.7798	2.7798		2.8567	1.0784	3.7943	1.0776	1.0776	3.0114	3.0114
C5	1.8300	2.7798	2.7798	2.8567		3.7943	1.0784	3.0114	3.0114	1.0776	1.0776
H6	2.3765	3.0067	3.0067	1.0784	3.7943		4.6325	1.7709	1.7709	3.9948	3.9948
H7	2.3765	3.0067	3.0067	3.7943	1.0784	4.6325		3.9948	3.9948	1.7709	1.7709
H8	2.3986	3.6817	2.9393	1.0776	3.0114	1.7709	3.9948		1.7897	3.2962	2.7680
H9	2.3986	2.9393	3.6817	1.0776	3.0114	1.7709	3.9948	1.7897		2.7680	3.2962
H10	2.3986	2.9393	3.6817	3.0114	1.0776	3.9948	1.7709	3.2962	2.7680		1.7897
H11	2.3986	3.6817	2.9393	3.0114	1.0776	3.9948	1.7709	2.7680	3.2962	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.729	S1	C4	H8	108.376
S1	C4	H9	108.376	S1	C5	H7	106.729
S1	C5	H10	108.376	S1	C5	H11	108.376
O2	S1	O3	119.198	O2	S1	C4	108.442
O2	S1	C5	108.442	O3	S1	C4	108.442
O3	S1	C5	108.442	C4	S1	C5	102.618
H6	C4	H8	110.442	H6	C4	H9	110.442
H7	C5	H10	110.442	H7	C5	H11	110.442
H8	C4	H9	112.275	H10	C5	H11	112.275

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

using model chemistry: HF/3-21G

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	1.676
2	O	-0.708
3	O	-0.708
4	C	-0.983
5	C	-0.983
6	H	0.307
7	H	0.307
8	H	0.273
9	H	0.273
10	H	0.273
11	H	0.273

	x	y	z	Total
	0.000	0.000	-6.143	6.143
CHELPG	0.000	0.000	-6.198	6.198
AIM
ESP	0.005	0.000	-6.190	6.190

<r²>	138.223
(<r²>)^1/2	11.757

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

using model chemistry: HF/3-21G

States and conformations

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