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	hartrees
Energy at 0K	-190.160425
Energy at 298.15K	-190.163955
HF Energy	-190.160425
Nuclear repulsion energy	72.624172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3082	7.40
2	A'	3082	2965	9.87
3	A'	1523	1465	10.64
4	A'	1461	1405	0.90
5	A'	1182	1137	2.24
6	A'	1026	987	12.19
7	A'	861	828	9.53
8	A'	461	443	5.46
9	A"	3188	3067	14.32
10	A"	1511	1454	11.99
11	A"	1126	1083	0.13
12	A"	120	115	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.042	-0.467	0.000
O2	0.000	0.587	0.000
O3	-1.263	0.022	0.000
H4	1.987	0.078	0.000
H5	0.933	-1.075	0.899
H6	0.933	-1.075	-0.899

	C1	O2	O3	H4	H5	H6
C1		1.4823	2.3570	1.0898	1.0909	1.0909
O2	1.4823		1.3839	2.0509	2.1073	2.1073
O3	2.3570	1.3839		3.2504	2.6142	2.6142
H4	1.0898	2.0509	3.2504		1.8021	1.8021
H5	1.0909	2.1073	2.6142	1.8021		1.7976
H6	1.0909	2.1073	2.6142	1.8021	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.594	O2	C1	H4	104.733
O2	C1	H5	109.009	O2	C1	H6	109.009
H4	C1	H5	111.453	H4	C1	H6	111.453
H5	C1	H6	110.951

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

using model chemistry: B3LYP/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	-0.174
2	O	-0.235
3	O	-0.133
4	H	0.178
5	H	0.182
6	H	0.182

	x	y	z	Total
	2.664	-1.483	0.000	3.050
CHELPG
AIM
ESP

	x	y	z
x	4.212	0.114	0.000
y	0.114	2.223	0.000
z	0.000	0.000	2.007

<r²>	43.861
(<r²>)^1/2	6.623

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

using model chemistry: B3LYP/6-31G

States and conformations

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