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	hartrees
Energy at 0K	-190.010030
Energy at 298.15K	-190.013602
HF Energy	-190.010030
Nuclear repulsion energy	74.191603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3068	10.71
2	A'	3000	2957	12.44
3	A'	1458	1437	7.10
4	A'	1401	1381	1.09
5	A'	1178	1162	3.17
6	A'	1115	1100	1.31
7	A'	875	862	5.40
8	A'	477	470	6.50
9	A"	3098	3053	13.18
10	A"	1447	1426	7.98
11	A"	1087	1072	0.08
12	A"	139	137	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.008	-0.478	0.000
O2	0.000	0.576	0.000
O3	-1.224	0.051	0.000
H4	1.977	0.042	0.000
H5	0.884	-1.093	0.905
H6	0.884	-1.093	-0.905

	C1	O2	O3	H4	H5	H6
C1		1.4580	2.2934	1.1003	1.1010	1.1010
O2	1.4580		1.3317	2.0481	2.0944	2.0944
O3	2.2934	1.3317		3.2013	2.5637	2.5637
H4	1.1003	2.0481	3.2013		1.8172	1.8172
H5	1.1010	2.0944	2.5637	1.8172		1.8093
H6	1.1010	2.0944	2.5637	1.8172	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.509	O2	C1	H4	105.519
O2	C1	H5	109.059	O2	C1	H6	109.059
H4	C1	H5	111.273	H4	C1	H6	111.273
H5	C1	H6	110.496

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	-0.265
2	O	-0.124
3	O	-0.180
4	H	0.183
5	H	0.193
6	H	0.193

	x	y	z	Total
	2.440	-1.091	0.000	2.673
CHELPG
AIM
ESP

	x	y	z
x	4.189	-0.042	0.000
y	-0.042	2.463	0.000
z	0.000	0.000	2.288

<r²>	42.391
(<r²>)^1/2	6.511

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)