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	hartrees
Energy at 0K	-190.095953
Energy at 298.15K	-190.099502
HF Energy	-190.095953
Nuclear repulsion energy	74.400189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3053	7.85
2	A'	2980	2944	11.10
3	A'	1426	1409	8.37
4	A'	1379	1362	1.59
5	A'	1168	1153	4.41
6	A'	1100	1087	1.61
7	A'	864	854	4.59
8	A'	475	469	6.47
9	A"	3076	3038	9.68
10	A"	1414	1397	10.21
11	A"	1073	1060	0.28
12	A"	126	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.007	-0.475	0.000
O2	0.000	0.557	0.000
O3	-1.226	0.067	0.000
H4	1.977	0.038	0.000
H5	0.896	-1.093	0.900
H6	0.896	-1.093	-0.900

	C1	O2	O3	H4	H5	H6
C1		1.4420	2.2978	1.0970	1.0973	1.0973
O2	1.4420		1.3204	2.0439	2.0825	2.0825
O3	2.2978	1.3204		3.2029	2.5808	2.5808
H4	1.0970	2.0439	3.2029		1.8044	1.8044
H5	1.0973	2.0825	2.5808	1.8044		1.7997
H6	1.0973	2.0825	2.5808	1.8044	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	112.501	O2	C1	H4	106.429
O2	C1	H5	109.442	O2	C1	H6	109.442
H4	C1	H5	110.636	H4	C1	H6	110.636
H5	C1	H6	110.175

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.171
2	O	-0.001
3	O	-0.200
4	H	0.115
5	H	0.128
6	H	0.128

	x	y	z	Total
	2.550	-1.046	0.000	2.756
CHELPG
AIM
ESP

	x	y	z
x	4.880	-0.139	0.000
y	-0.139	3.116	0.000
z	0.000	0.000	2.829

<r²>	42.596
(<r²>)^1/2	6.527

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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