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	hartrees
Energy at 0K	-190.302540
Energy at 298.15K	-190.306152
HF Energy	-190.302540
Nuclear repulsion energy	74.911005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3036	8.63
2	A'	3052	2938	14.06
3	A'	1485	1429	9.15
4	A'	1444	1390	1.27
5	A'	1220	1174	9.94
6	A'	1155	1112	1.82
7	A'	915	881	13.16
8	A'	492	474	6.83
9	A"	3142	3024	11.92
10	A"	1473	1418	9.37
11	A"	1129	1087	0.67
12	A"	132	127	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.002	-0.474	0.000
O2	0.000	0.555	0.000
O3	-1.220	0.068	0.000
H4	1.964	0.035	0.000
H5	0.892	-1.087	0.894
H6	0.892	-1.087	-0.894

	C1	O2	O3	H4	H5	H6
C1		1.4363	2.2866	1.0885	1.0888	1.0888
O2	1.4363		1.3134	2.0314	2.0714	2.0714
O3	2.2866	1.3134		3.1836	2.5678	2.5678
H4	1.0885	2.0314	3.1836		1.7900	1.7900
H5	1.0888	2.0714	2.5678	1.7900		1.7871
H6	1.0888	2.0714	2.5678	1.7900	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	112.451	O2	C1	H4	106.326
O2	C1	H5	109.466	O2	C1	H6	109.466
H4	C1	H5	110.594	H4	C1	H6	110.594
H5	C1	H6	110.306

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.157
2	O	-0.042
3	O	-0.189
4	H	0.123
5	H	0.133
6	H	0.133

	x	y	z	Total
	2.534	-1.127	0.000	2.774
CHELPG
AIM
ESP

	x	y	z
x	4.676	-0.064	0.000
y	-0.064	2.973	0.000
z	0.000	0.000	2.735

<r²>	42.175
(<r²>)^1/2	6.494

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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