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	hartrees
Energy at 0K	-190.211423
Energy at 298.15K	-190.214938
HF Energy	-190.211423
Nuclear repulsion energy	72.434627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3080	13.66
2	A'	3072	2953	17.25
3	A'	1500	1442	15.31
4	A'	1449	1393	1.25
5	A'	1178	1132	2.31
6	A'	1079	1037	13.19
7	A'	867	833	10.26
8	A'	453	436	5.21
9	A"	3191	3067	23.78
10	A"	1486	1429	16.11
11	A"	1113	1070	0.02
12	A"	114	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		1.4875	2.3681	1.0929	1.0936	1.0936
O2	1.4875		1.3844	2.0604	2.1143	2.1143
O3	2.3681	1.3844		3.2633	2.6285	2.6285
H4	1.0929	2.0604	3.2633		1.8057	1.8057
H5	1.0936	2.1143	2.6285	1.8057		1.8016
H6	1.0936	2.1143	2.6285	1.8057	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.036	O2	C1	H4	104.939
O2	C1	H5	109.041	O2	C1	H6	109.041
H4	C1	H5	111.347	H4	C1	H6	111.347
H5	C1	H6	110.911

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

using model chemistry: B3LYP/SDD

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	-0.429
2	O	-0.123
3	O	-0.144
4	H	0.226
5	H	0.235
6	H	0.235

	x	y	z	Total
	2.839	-1.545	0.000	3.232
CHELPG
AIM
ESP

	x	y	z
x	4.245	0.161	0.000
y	0.161	2.243	0.000
z	0.000	0.000	1.981

<r²>	44.105
(<r²>)^1/2	6.641

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

using model chemistry: B3LYP/SDD

States and conformations

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