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	hartrees
Energy at 0K	-38.427057
Energy at 298.15K	-38.430735
HF Energy	-38.427057
Nuclear repulsion energy	42.860209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3054	35.70
2	A'	3255	2934	45.02
3	A'	1636	1475	12.86
4	A'	1587	1430	1.53
5	A'	1299	1171	0.63
6	A'	1151	1038	72.92
7	A'	957	862	19.74
8	A'	484	437	2.78
9	A"	3366	3034	69.36
10	A"	1617	1457	9.87
11	A"	1256	1132	2.26
12	A"	155	140	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.032	-0.460	0.000
O2	0.000	0.570	0.000
O3	-1.255	0.031	0.000
H4	1.965	0.088	0.000
H5	0.941	-1.069	0.893
H6	0.941	-1.069	-0.893

	C1	O2	O3	H4	H5	H6
C1		1.4580	2.3387	1.0828	1.0849	1.0849
O2	1.4580		1.3655	2.0237	2.0905	2.0905
O3	2.3387	1.3655		3.2207	2.6136	2.6136
H4	1.0828	2.0237	3.2207		1.7848	1.7848
H5	1.0849	2.0905	2.6136	1.7848		1.7870
H6	1.0849	2.0905	2.6136	1.7848	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.802	O2	C1	H4	104.624
O2	C1	H5	109.721	O2	C1	H6	109.721
H4	C1	H5	110.853	H4	C1	H6	110.853
H5	C1	H6	110.885

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

using model chemistry: HF/CEP-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	-0.214
2	O	-0.233
3	O	-0.053
4	H	0.179
5	H	0.160
6	H	0.160

	x	y	z	Total
	2.365	-1.894	0.000	3.030
CHELPG
AIM
ESP

	x	y	z
x	3.673	0.193	0.000
y	0.193	2.014	0.000
z	0.000	0.000	1.871

<r²>	37.012
(<r²>)^1/2	6.084

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

using model chemistry: HF/CEP-31G

States and conformations

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