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	hartrees
Energy at 0K	-624.999268
Energy at 298.15K
HF Energy	-624.999268
Nuclear repulsion energy	258.219398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3090	0.43
2	A₁	3119	2977	0.44
3	A₁	1506	1438	5.97
4	A₁	1399	1335	14.11
5	A₁	1073	1025	63.85
6	A₁	921	879	29.00
7	A₁	588	561	16.46
8	A₁	406	388	18.10
9	A₁	245	233	2.16
10	A₂	3238	3091	0.00
11	A₂	1506	1438	0.00
12	A₂	957	914	0.00
13	A₂	204	194	0.00
14	A₂	138	132	0.00
15	B₁	3242	3095	0.01
16	B₁	1523	1453	37.04
17	B₁	1166	1113	75.73
18	B₁	981	936	0.10
19	B₁	283	271	1.41
20	B₁	174	166	0.45
21	B₂	3235	3089	1.47
22	B₂	3117	2975	0.70
23	B₂	1493	1425	18.67
24	B₂	1375	1312	9.53
25	B₂	970	926	27.44
26	B₂	658	628	62.06
27	B₂	324	309	29.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.198
O2	-1.368	0.000	0.998
O3	1.368	0.000	0.998
C4	0.000	1.435	-0.997
C5	0.000	-1.435	-0.997
H6	0.000	2.340	-0.391
H7	0.000	-2.340	-0.391
H8	0.906	1.371	-1.599
H9	-0.906	1.371	-1.599
H10	-0.906	-1.371	-1.599
H11	0.906	-1.371	-1.599

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.5849	1.5849	1.8680	1.8680	2.4130	2.4130	2.4348	2.4348	2.4348	2.4348
O2	1.5849		2.7367	2.8133	2.8133	3.0459	3.0459	3.7140	2.9725	2.9725	3.7140
O3	1.5849	2.7367		2.8133	2.8133	3.0459	3.0459	2.9725	3.7140	3.7140	2.9725
C4	1.8680	2.8133	2.8133		2.8701	1.0895	3.8235	1.0891	1.0891	3.0089	3.0089
C5	1.8680	2.8133	2.8133	2.8701		3.8235	1.0895	3.0089	3.0089	1.0891	1.0891
H6	2.4130	3.0459	3.0459	1.0895	3.8235		4.6800	1.7943	1.7943	4.0059	4.0059
H7	2.4130	3.0459	3.0459	3.8235	1.0895	4.6800		4.0059	4.0059	1.7943	1.7943
H8	2.4348	3.7140	2.9725	1.0891	3.0089	1.7943	4.0059		1.8117	3.2856	2.7410
H9	2.4348	2.9725	3.7140	1.0891	3.0089	1.7943	4.0059	1.8117		2.7410	3.2856
H10	2.4348	2.9725	3.7140	3.0089	1.0891	4.0059	1.7943	3.2856	2.7410		1.8117
H11	2.4348	3.7140	2.9725	3.0089	1.0891	4.0059	1.7943	2.7410	3.2856	1.8117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	106.357	S1	C4	H8	107.929
S1	C4	H9	107.929	S1	C5	H7	106.357
S1	C5	H10	107.929	S1	C5	H11	107.929
O2	S1	O3	119.385	O2	S1	C4	108.848
O2	S1	C5	108.848	O3	S1	C4	108.848
O3	S1	C5	108.848	C4	S1	C5	100.391
H6	C4	H8	110.893	H6	C4	H9	110.893
H7	C5	H10	110.893	H7	C5	H11	110.893
H8	C4	H9	112.553	H10	C5	H11	112.553

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

using model chemistry: mPW1PW91/3-21G

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	1.398
2	O	-0.584
3	O	-0.584
4	C	-0.966
5	C	-0.966
6	H	0.303
7	H	0.303
8	H	0.274
9	H	0.274
10	H	0.274
11	H	0.274

<r²>	139.671
(<r²>)^1/2	11.818

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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