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	hartrees
Energy at 0K	-620.653036
Energy at 298.15K
HF Energy	-620.653036
Nuclear repulsion energy	249.374422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3541	3134	0.41
2	A₁	3323	2940	11.43
3	A₁	1636	1448	1.50
4	A₁	1400	1239	0.02
5	A₁	984	871	47.47
6	A₁	842	746	26.86
7	A₁	593	525	28.63
8	A₁	297	263	8.92
9	A₁	225	199	1.66
10	A₂	3538	3131	0.00
11	A₂	1639	1451	0.00
12	A₂	885	783	0.00
13	A₂	206	182	0.00
14	A₂	50	44	0.00
15	B₁	3539	3132	0.20
16	B₁	1645	1456	9.04
17	B₁	1062	940	48.92
18	B₁	878	777	0.10
19	B₁	284	251	2.43
20	B₁	108	95	0.05
21	B₂	3539	3132	0.40
22	B₂	3320	2938	26.67
23	B₂	1632	1444	3.95
24	B₂	1380	1222	3.68
25	B₂	886	784	17.40
26	B₂	576	509	95.60
27	B₂	285	252	7.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.251
O2	-1.415	0.000	1.046
O3	1.415	0.000	1.046
C4	0.000	1.463	-1.078
C5	0.000	-1.463	-1.078
H6	0.000	2.411	-0.526
H7	0.000	-2.411	-0.526
H8	0.906	1.366	-1.689
H9	-0.906	1.366	-1.689
H10	-0.906	-1.366	-1.689
H11	0.906	-1.366	-1.689

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.6228	1.6228	1.9760	1.9760	2.5333	2.5333	2.5391	2.5391	2.5391	2.5391
O2	1.6228		2.8294	2.9412	2.9412	3.2073	3.2073	3.8377	3.0985	3.0985	3.8377
O3	1.6228	2.8294		2.9412	2.9412	3.2073	3.2073	3.0985	3.8377	3.8377	3.0985
C4	1.9760	2.9412	2.9412		2.9259	1.0968	3.9132	1.0971	1.0971	3.0326	3.0326
C5	1.9760	2.9412	2.9412	2.9259		3.9132	1.0968	3.0326	3.0326	1.0971	1.0971
H6	2.5333	3.2073	3.2073	1.0968	3.9132		4.8224	1.8067	1.8067	4.0544	4.0544
H7	2.5333	3.2073	3.2073	3.9132	1.0968	4.8224		4.0544	4.0544	1.8067	1.8067
H8	2.5391	3.8377	3.0985	1.0971	3.0326	1.8067	4.0544		1.8123	3.2783	2.7318
H9	2.5391	3.0985	3.8377	1.0971	3.0326	1.8067	4.0544	1.8123		2.7318	3.2783
H10	2.5391	3.0985	3.8377	3.0326	1.0971	4.0544	1.8067	3.2783	2.7318		1.8123
H11	2.5391	3.8377	3.0985	3.0326	1.0971	4.0544	1.8067	2.7318	3.2783	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	107.591	S1	C4	H8	107.985
S1	C4	H9	107.985	S1	C5	H7	107.591
S1	C5	H10	107.985	S1	C5	H11	107.985
O2	S1	O3	121.327	O2	S1	C4	109.229
O2	S1	C5	109.229	O3	S1	C4	109.229
O3	S1	C5	109.229	C4	S1	C5	95.524
H6	C4	H8	110.875	H6	C4	H9	110.875
H7	C5	H10	110.875	H7	C5	H11	110.875
H8	C4	H9	111.365	H10	C5	H11	111.365

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

using model chemistry: B3PW91/STO-3G

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	0.772
2	O	-0.346
3	O	-0.346
4	C	-0.310
5	C	-0.310
6	H	0.092
7	H	0.092
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089

<r²>	146.549
(<r²>)^1/2	12.106

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

using model chemistry: B3PW91/STO-3G

States and conformations

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