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	hartrees
Energy at 0K	-628.288301
Energy at 298.15K
HF Energy	-628.288301
Nuclear repulsion energy	271.607856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3067	0.16
2	A₁	3082	2959	1.87
3	A₁	1459	1401	4.50
4	A₁	1357	1303	15.55
5	A₁	1138	1092	178.26
6	A₁	1012	971	0.03
7	A₁	673	646	9.50
8	A₁	470	451	25.49
9	A₁	264	254	2.67
10	A₂	3197	3069	0.00
11	A₂	1449	1391	0.00
12	A₂	938	901	0.00
13	A₂	285	274	0.00
14	A₂	189	181	0.00
15	B₁	3201	3073	0.90
16	B₁	1465	1407	11.68
17	B₁	1317	1264	270.08
18	B₁	995	956	0.81
19	B₁	350	336	0.84
20	B₁	219	210	0.50
21	B₂	3194	3066	1.18
22	B₂	3079	2956	0.01
23	B₂	1448	1391	7.85
24	B₂	1338	1284	15.23
25	B₂	949	911	62.25
26	B₂	744	714	46.80
27	B₂	441	424	35.66

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.275	0.000	0.917
O3	1.275	0.000	0.917
C4	0.000	1.415	-0.919
C5	0.000	-1.415	-0.919
H6	0.000	2.297	-0.274
H7	0.000	-2.297	-0.274
H8	0.903	1.399	-1.531
H9	-0.903	1.399	-1.531
H10	-0.903	-1.399	-1.531
H11	0.903	-1.399	-1.531

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4684	1.4684	1.7972	1.7972	2.3428	2.3428	2.3939	2.3939	2.3939	2.3939
O2	1.4684		2.5509	2.6455	2.6455	2.8843	2.8843	3.5630	2.8436	2.8436	3.5630
O3	1.4684	2.5509		2.6455	2.6455	2.8843	2.8843	2.8436	3.5630	3.5630	2.8436
C4	1.7972	2.6455	2.6455		2.8303	1.0920	3.7673	1.0913	1.0913	3.0182	3.0182
C5	1.7972	2.6455	2.6455	2.8303		3.7673	1.0920	3.0182	3.0182	1.0913	1.0913
H6	2.3428	2.8843	2.8843	1.0920	3.7673		4.5931	1.7891	1.7891	4.0065	4.0065
H7	2.3428	2.8843	2.8843	3.7673	1.0920	4.5931		4.0065	4.0065	1.7891	1.7891
H8	2.3939	3.5630	2.8436	1.0913	3.0182	1.7891	4.0065		1.8068	3.3305	2.7978
H9	2.3939	2.8436	3.5630	1.0913	3.0182	1.7891	4.0065	1.8068		2.7978	3.3305
H10	2.3939	2.8436	3.5630	3.0182	1.0913	4.0065	1.7891	3.3305	2.7978		1.8068
H11	2.3939	3.5630	2.8436	3.0182	1.0913	4.0065	1.7891	2.7978	3.3305	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.761	S1	C4	H8	109.509
S1	C4	H9	109.509	S1	C5	H7	105.761
S1	C5	H10	109.509	S1	C5	H11	109.509
O2	S1	O3	120.586	O2	S1	C4	107.787
O2	S1	C5	107.787	O3	S1	C4	107.787
O3	S1	C5	107.787	C4	S1	C5	103.889
H6	C4	H8	110.065	H6	C4	H9	110.065
H7	C5	H10	110.065	H7	C5	H11	110.065
H8	C4	H9	111.753	H10	C5	H11	111.753

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

using model chemistry: B3PW91/6-31+G**

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	0.865
2	O	-0.530
3	O	-0.530
4	C	-0.551
5	C	-0.551
6	H	0.231
7	H	0.231
8	H	0.209
9	H	0.209
10	H	0.209
11	H	0.209

<r²>	129.156
(<r²>)^1/2	11.365

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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