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	hartrees
Energy at 0K	-189.136664
Energy at 298.15K	-189.140137
HF Energy	-189.136664
Nuclear repulsion energy	71.034960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3069	13.72
2	A'	2994	2978	12.02
3	A'	1509	1501	6.95
4	A'	1399	1392	2.30
5	A'	1113	1107	1.02
6	A'	1027	1021	3.91
7	A'	793	789	3.39
8	A'	424	421	6.18
9	A"	3085	3068	19.01
10	A"	1496	1488	7.84
11	A"	1056	1050	0.04
12	A"	128	127	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.055	-0.461	0.000
O2	0.000	0.632	0.000
O3	-1.277	-0.028	0.000
H4	2.017	0.072	0.000
H5	0.935	-1.072	0.904
H6	0.935	-1.072	-0.904

	C1	O2	O3	H4	H5	H6
C1		1.5191	2.3727	1.0989	1.0979	1.0979
O2	1.5191		1.4377	2.0934	2.1434	2.1434
O3	2.3727	1.4377		3.2959	2.6081	2.6081
H4	1.0989	2.0934	3.2959		1.8152	1.8152
H5	1.0979	2.1434	2.6081	1.8152		1.8082
H6	1.0979	2.1434	2.6081	1.8152	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.701	O2	C1	H4	105.051
O2	C1	H5	108.908	O2	C1	H6	108.908
H4	C1	H5	111.442	H4	C1	H6	111.442
H5	C1	H6	110.869

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

using model chemistry: BLYP/3-21G

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	-0.328
2	O	-0.173
3	O	-0.128
4	H	0.204
5	H	0.213
6	H	0.213

	x	y	z	Total
	2.307	-1.211	0.000	2.606
CHELPG
AIM
ESP

	x	y	z
x	4.058	0.105	0.000
y	0.105	2.133	0.000
z	0.000	0.000	1.902

<r²>	44.594
(<r²>)^1/2	6.678

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

using model chemistry: BLYP/3-21G

States and conformations

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