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	hartrees
Energy at 0K	-190.210950
Energy at 298.15K	-190.214463
HF Energy	-190.210950
Nuclear repulsion energy	72.433513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3080	13.50
2	A'	3073	2953	17.03
3	A'	1501	1443	15.39
4	A'	1448	1392	1.32
5	A'	1178	1132	2.33
6	A'	1080	1038	13.06
7	A'	867	834	10.09
8	A'	453	436	5.21
9	A"	3191	3067	23.58
10	A"	1487	1429	16.30
11	A"	1113	1070	0.02
12	A"	113	109	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.046	-0.472	0.000
O2	0.000	0.586	0.000
O3	-1.268	0.030	0.000
H4	1.995	0.070	0.000
H5	0.936	-1.082	0.901
H6	0.936	-1.082	-0.901

	C1	O2	O3	H4	H5	H6
C1		1.4877	2.3680	1.0929	1.0935	1.0935
O2	1.4877		1.3844	2.0606	2.1144	2.1144
O3	2.3680	1.3844		3.2633	2.6284	2.6284
H4	1.0929	2.0606	3.2633		1.8057	1.8057
H5	1.0935	2.1144	2.6284	1.8057		1.8015
H6	1.0935	2.1144	2.6284	1.8057	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.024	O2	C1	H4	104.937
O2	C1	H5	109.037	O2	C1	H6	109.037
H4	C1	H5	111.351	H4	C1	H6	111.351
H5	C1	H6	110.911

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

using model chemistry: B3LYP/LANL2DZ

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	-0.436
2	O	-0.123
3	O	-0.145
4	H	0.228
5	H	0.238
6	H	0.238

	x	y	z	Total
	2.844	-1.549	0.000	3.239
CHELPG
AIM
ESP

	x	y	z
x	4.239	0.163	0.000
y	0.163	2.238	0.000
z	0.000	0.000	1.976

<r²>	44.103
(<r²>)^1/2	6.641

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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