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	hartrees
Energy at 0K	-39.236415
Energy at 298.15K	-39.239941
HF Energy	-39.236415
Nuclear repulsion energy	42.164740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3074	13.59
2	A'	3018	2941	18.87
3	A'	1494	1456	12.12
4	A'	1443	1406	0.61
5	A'	1178	1148	4.48
6	A'	1089	1061	13.66
7	A'	869	847	13.03
8	A'	450	439	4.91
9	A"	3140	3060	25.41
10	A"	1477	1439	11.93
11	A"	1114	1086	0.34
12	A"	110	108	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.051	-0.476	0.000
O2	0.000	0.586	0.000
O3	-1.273	0.033	0.000
H4	1.996	0.073	0.000
H5	0.941	-1.084	0.902
H6	0.941	-1.084	-0.902

	C1	O2	O3	H4	H5	H6
C1		1.4940	2.3792	1.0927	1.0938	1.0938
O2	1.4940		1.3881	2.0610	2.1186	2.1186
O3	2.3792	1.3881		3.2695	2.6387	2.6387
H4	1.0927	2.0610	3.2695		1.8073	1.8073
H5	1.0938	2.1186	2.6387	1.8073		1.8045
H6	1.0938	2.1186	2.6387	1.8073	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.227	O2	C1	H4	104.580
O2	C1	H5	108.925	O2	C1	H6	108.925
H4	C1	H5	111.498	H4	C1	H6	111.498
H5	C1	H6	111.151

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

using model chemistry: B3LYP/CEP-121G

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	-0.302
2	O	-0.112
3	O	-0.127
4	H	0.180
5	H	0.181
6	H	0.181

	x	y	z	Total
	2.735	-1.527	0.000	3.133
CHELPG
AIM
ESP

	x	y	z
x	4.654	0.118	0.000
y	0.118	2.553	0.000
z	0.000	0.000	2.302

<r²>	37.883
(<r²>)^1/2	6.155

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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