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	hartrees
Energy at 0K	-628.576362
Energy at 298.15K
HF Energy	-628.576362
Nuclear repulsion energy	274.464118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3041	1.53
2	A₁	3057	2951	1.79
3	A₁	1462	1411	3.02
4	A₁	1351	1305	20.40
5	A₁	1174	1133	156.49
6	A₁	1009	974	1.46
7	A₁	666	643	13.52
8	A₁	490	473	22.71
9	A₁	271	261	2.58
10	A₂	3154	3045	0.00
11	A₂	1450	1400	0.00
12	A₂	934	901	0.00
13	A₂	296	285	0.00
14	A₂	179	173	0.00
15	B₁	3159	3050	3.56
16	B₁	1467	1417	4.46
17	B₁	1367	1320	230.48
18	B₁	991	957	0.86
19	B₁	359	346	0.34
20	B₁	212	204	0.49
21	B₂	3148	3039	0.34
22	B₂	3054	2949	0.00
23	B₂	1452	1402	5.78
24	B₂	1336	1289	13.84
25	B₂	943	910	71.67
26	B₂	730	704	49.65
27	B₂	455	440	32.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.191
O2	-1.251	0.000	0.909
O3	1.251	0.000	0.909
C4	0.000	1.409	-0.913
C5	0.000	-1.409	-0.913
H6	0.000	2.286	-0.270
H7	0.000	-2.286	-0.270
H8	0.899	1.395	-1.524
H9	-0.899	1.395	-1.524
H10	-0.899	-1.395	-1.524
H11	0.899	-1.395	-1.524

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4421	1.4421	1.7902	1.7902	2.3320	2.3320	2.3866	2.3866	2.3866	2.3866
O2	1.4421		2.5020	2.6210	2.6210	2.8599	2.8599	3.5337	2.8260	2.8260	3.5337
O3	1.4421	2.5020		2.6210	2.6210	2.8599	2.8599	2.8260	3.5337	3.5337	2.8260
C4	1.7902	2.6210	2.6210		2.8175	1.0883	3.7506	1.0872	1.0872	3.0067	3.0067
C5	1.7902	2.6210	2.6210	2.8175		3.7506	1.0883	3.0067	3.0067	1.0872	1.0872
H6	2.3320	2.8599	2.8599	1.0883	3.7506		4.5722	1.7826	1.7826	3.9912	3.9912
H7	2.3320	2.8599	2.8599	3.7506	1.0883	4.5722		3.9912	3.9912	1.7826	1.7826
H8	2.3866	3.5337	2.8260	1.0872	3.0067	1.7826	3.9912		1.7989	3.3188	2.7891
H9	2.3866	2.8260	3.5337	1.0872	3.0067	1.7826	3.9912	1.7989		2.7891	3.3188
H10	2.3866	2.8260	3.5337	3.0067	1.0872	3.9912	1.7826	3.3188	2.7891		1.7989
H11	2.3866	3.5337	2.8260	3.0067	1.0872	3.9912	1.7826	2.7891	3.3188	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.621	S1	C4	H8	109.648
S1	C4	H9	109.648	S1	C5	H7	105.621
S1	C5	H10	109.648	S1	C5	H11	109.648
O2	S1	O3	120.326	O2	S1	C4	107.878
O2	S1	C5	107.878	O3	S1	C4	107.878
O3	S1	C5	107.878	C4	S1	C5	103.800
H6	C4	H8	110.052	H6	C4	H9	110.052
H7	C5	H10	110.052	H7	C5	H11	110.052
H8	C4	H9	111.643	H10	C5	H11	111.643

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

using model chemistry: B3LYP/cc-pV(T+d)Z

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	0.827
2	O	-0.465
3	O	-0.465
4	C	-0.304
5	C	-0.304
6	H	0.130
7	H	0.130
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113

<r²>	127.108
(<r²>)^1/2	11.274

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

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

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