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	hartrees
Energy at 0K	-190.192983
Energy at 298.15K	-190.196513
HF Energy	-190.192983
Nuclear repulsion energy	73.796013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3060	11.89
2	A'	2973	2957	13.16
3	A'	1439	1431	5.29
4	A'	1391	1383	1.81
5	A'	1161	1155	3.74
6	A'	1075	1070	1.41
7	A'	837	832	5.27
8	A'	469	466	6.35
9	A"	3065	3049	14.25
10	A"	1427	1419	6.02
11	A"	1080	1074	0.42
12	A"	124	123	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.015	-0.482	0.000
O2	0.000	0.579	0.000
O3	-1.233	0.052	0.000
H4	1.983	0.038	0.000
H5	0.892	-1.096	0.903
H6	0.892	-1.096	-0.903

	C1	O2	O3	H4	H5	H6
C1		1.4681	2.3105	1.0987	1.0990	1.0990
O2	1.4681		1.3404	2.0554	2.1012	2.1012
O3	2.3105	1.3404		3.2157	2.5783	2.5783
H4	1.0987	2.0554	3.2157		1.8143	1.8143
H5	1.0990	2.1012	2.5783	1.8143		1.8066
H6	1.0990	2.1012	2.5783	1.8143	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.625	O2	C1	H4	105.502
O2	C1	H5	109.020	O2	C1	H6	109.020
H4	C1	H5	111.288	H4	C1	H6	111.288
H5	C1	H6	110.554

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.190
2	O	-0.017
3	O	-0.200
4	H	0.129
5	H	0.139
6	H	0.139

	x	y	z	Total
	2.363	-1.015	0.000	2.572
CHELPG
AIM
ESP

	x	y	z
x	4.415	-0.101	0.000
y	-0.101	2.715	0.000
z	0.000	0.000	2.528

<r²>	42.750
(<r²>)^1/2	6.538

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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