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	hartrees
Energy at 0K	-189.207062
Energy at 298.15K	-189.210849
HF Energy	-189.207062
Nuclear repulsion energy	75.926647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	2996	21.41
2	A'	3214	2901	29.07
3	A'	1630	1472	8.80
4	A'	1598	1442	2.56
5	A'	1336	1206	12.09
6	A'	1279	1154	66.03
7	A'	1061	958	30.67
8	A'	535	483	4.57
9	A"	3303	2981	36.56
10	A"	1614	1456	4.84
11	A"	1271	1147	2.60
12	A"	178	161	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.982	-0.463	0.000
O2	0.000	0.558	0.000
O3	-1.199	0.052	0.000
H4	1.934	0.047	0.000
H5	0.883	-1.073	0.888
H6	0.883	-1.073	-0.888

	C1	O2	O3	H4	H5	H6
C1		1.4168	2.2403	1.0805	1.0818	1.0818
O2	1.4168		1.3014	2.0007	2.0568	2.0568
O3	2.2403	1.3014		3.1328	2.5272	2.5272
H4	1.0805	2.0007	3.1328		1.7745	1.7745
H5	1.0818	2.0568	2.5272	1.7745		1.7757
H6	1.0818	2.0568	2.5272	1.7745	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.938	O2	C1	H4	105.684
O2	C1	H5	110.084	O2	C1	H6	110.084
H4	C1	H5	110.293	H4	C1	H6	110.293
H5	C1	H6	110.309

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

using model chemistry: HF/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	-0.023
2	O	-0.304
3	O	-0.079
4	H	0.140
5	H	0.134
6	H	0.134

	x	y	z	Total
	2.036	-1.370	0.000	2.454
CHELPG
AIM
ESP

	x	y	z
x	3.550	0.095	0.000
y	0.095	2.265	0.000
z	0.000	0.000	2.221

<r²>	41.061
(<r²>)^1/2	6.408

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

using model chemistry: HF/6-31G**

States and conformations

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