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	hartrees
Energy at 0K	-190.194716
Energy at 298.15K	-190.198357
HF Energy	-190.194716
Nuclear repulsion energy	75.173733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3054	9.30
2	A'	3055	2943	13.38
3	A'	1479	1424	10.95
4	A'	1441	1388	0.65
5	A'	1232	1187	10.14
6	A'	1174	1131	0.45
7	A'	934	900	12.48
8	A'	497	479	6.50
9	A"	3152	3035	14.39
10	A"	1465	1411	11.06
11	A"	1128	1086	0.38
12	A"	141	135	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.995	-0.480	0.000
O2	0.000	0.563	0.000
O3	-1.209	0.066	0.000
H4	1.957	0.032	0.000
H5	0.874	-1.089	0.897
H6	0.874	-1.089	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4411	2.2706	1.0897	1.0910	1.0910
O2	1.4411		1.3072	2.0275	2.0731	2.0731
O3	2.2706	1.3072		3.1662	2.5456	2.5456
H4	1.0897	2.0275	3.1662		1.7982	1.7982
H5	1.0910	2.0731	2.5456	1.7982		1.7941
H6	1.0910	2.0731	2.5456	1.7982	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.327	O2	C1	H4	105.636
O2	C1	H5	109.131	O2	C1	H6	109.131
H4	C1	H5	111.088	H4	C1	H6	111.088
H5	C1	H6	110.615

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

using model chemistry: B3PW91/6-311G**

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	-0.134
2	O	-0.121
3	O	-0.163
4	H	0.134
5	H	0.143
6	H	0.143

	x	y	z	Total
	2.481	-1.191	0.000	2.752
CHELPG
AIM
ESP

	x	y	z
x	4.198	-0.016	0.000
y	-0.016	2.506	0.000
z	0.000	0.000	2.313

<r²>	41.781
(<r²>)^1/2	6.464

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

using model chemistry: B3PW91/6-311G**

States and conformations

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