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	hartrees
Energy at 0K	-187.700280
Energy at 298.15K	-187.703739
HF Energy	-187.700280
Nuclear repulsion energy	71.997596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3090	0.40
2	A'	3265	2914	0.36
3	A'	1637	1461	5.54
4	A'	1536	1370	1.23
5	A'	1294	1155	11.72
6	A'	1192	1064	1.67
7	A'	970	866	0.01
8	A'	461	412	1.47
9	A"	3440	3070	1.90
10	A"	1628	1453	4.83
11	A"	1118	997	0.28
12	A"	119	106	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.031	-0.496	0.000
O2	0.000	0.614	0.000
O3	-1.257	0.039	0.000
H4	2.020	-0.001	0.000
H5	0.923	-1.124	0.905
H6	0.923	-1.124	-0.905

	C1	O2	O3	H4	H5	H6
C1		1.5146	2.3493	1.1055	1.1075	1.1075
O2	1.5146		1.3818	2.1110	2.1665	2.1665
O3	2.3493	1.3818		3.2764	2.6317	2.6317
H4	1.1055	2.1110	3.2764		1.8121	1.8121
H5	1.1075	2.1665	2.6317	1.8121		1.8109
H6	1.1075	2.1665	2.6317	1.8121	1.8109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	108.326	O2	C1	H4	106.308
O2	C1	H5	110.468	O2	C1	H6	110.468
H4	C1	H5	109.936	H4	C1	H6	109.936
H5	C1	H6	109.676

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

using model chemistry: B3LYP/STO-3G

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	-0.139
2	O	-0.066
3	O	-0.072
4	H	0.095
5	H	0.091
6	H	0.091

	x	y	z	Total
	1.458	-0.930	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	2.556	-0.073	0.000
y	-0.073	1.189	0.000
z	0.000	0.000	1.029

<r²>	43.258
(<r²>)^1/2	6.577

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

using model chemistry: B3LYP/STO-3G

States and conformations

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