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	hartrees
Energy at 0K	-189.196417
Energy at 298.15K	-189.200220
Nuclear repulsion energy	75.882164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	2977	22.44
2	A'	3241	2886	28.72
3	A'	1649	1468	7.93
4	A'	1613	1436	3.28
5	A'	1346	1198	9.40
6	A'	1279	1139	59.71
7	A'	1064	947	31.37
8	A'	534	475	4.10
9	A"	3325	2961	39.10
10	A"	1631	1453	4.16
11	A"	1282	1142	3.01
12	A"	191	170	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.982	-0.459	0.000
O2	0.000	0.560	0.000
O3	-1.200	0.045	0.000
H4	1.933	0.054	0.000
H5	0.885	-1.069	0.887
H6	0.885	-1.069	-0.887

	C1	O2	O3	H4	H5	H6
C1		1.4153	2.2397	1.0799	1.0813	1.0813
O2	1.4153		1.3054	1.9978	2.0553	2.0553
O3	2.2397	1.3054		3.1325	2.5253	2.5253
H4	1.0799	1.9978	3.1325		1.7737	1.7737
H5	1.0813	2.0553	2.5253	1.7737		1.7750
H6	1.0813	2.0553	2.5253	1.7737	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.751	O2	C1	H4	105.596
O2	C1	H5	110.103	O2	C1	H6	110.103
H4	C1	H5	110.307	H4	C1	H6	110.307
H5	C1	H6	110.327

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

using model chemistry: ROHF/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	-0.175
2	O	-0.303
3	O	-0.070
4	H	0.189
5	H	0.180
6	H	0.180

	x	y	z	Total
	1.968	-1.365	0.000	2.395
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: ROHF/6-31G*

States and conformations

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