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	hartrees
Energy at 0K	-190.013774
Energy at 298.15K	-190.017333
HF Energy	-190.013774
Nuclear repulsion energy	74.180122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3066	9.83
2	A'	2992	2951	12.09
3	A'	1442	1422	7.02
4	A'	1388	1369	1.11
5	A'	1172	1156	3.23
6	A'	1112	1097	1.20
7	A'	870	858	5.05
8	A'	475	468	6.46
9	A"	3093	3051	12.32
10	A"	1430	1410	7.96
11	A"	1078	1063	0.07
12	A"	132	130	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	-0.479	0.000
O2	0.000	0.576	0.000
O3	-1.224	0.052	0.000
H4	1.978	0.038	0.000
H5	0.885	-1.095	0.904
H6	0.885	-1.095	-0.904

	C1	O2	O3	H4	H5	H6
C1		1.4587	2.2942	1.0995	1.1003	1.1003
O2	1.4587		1.3317	2.0497	2.0953	2.0953
O3	2.2942	1.3317		3.2023	2.5653	2.5653
H4	1.0995	2.0497	3.2023		1.8150	1.8150
H5	1.1003	2.0953	2.5653	1.8150		1.8070
H6	1.1003	2.0953	2.5653	1.8150	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.528	O2	C1	H4	105.637
O2	C1	H5	109.131	O2	C1	H6	109.131
H4	C1	H5	111.196	H4	C1	H6	111.196
H5	C1	H6	110.406

All results from a given calculation for CH₃OO (methylperoxy radical)

using model chemistry: PBEPBE/6-31G**

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	C	-0.142
2	O	-0.133
3	O	-0.180
4	H	0.144
5	H	0.156
6	H	0.156

	x	y	z	Total
	2.438	-1.096	0.000	2.673
CHELPG
AIM
ESP

	x	y	z
x	4.232	-0.053	0.000
y	-0.053	2.500	0.000
z	0.000	0.000	2.320

<r²>	42.409
(<r²>)^1/2	6.512

All results from a given calculation for CH3OO (methylperoxy radical)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃OO (methylperoxy radical)