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	hartrees
Energy at 0K	-190.267726
Energy at 298.15K	-190.271370
HF Energy	-190.267726
Nuclear repulsion energy	74.830011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3057	13.95
2	A'	3056	2953	16.04
3	A'	1501	1451	10.02
4	A'	1457	1408	0.67
5	A'	1226	1184	8.83
6	A'	1158	1119	2.75
7	A'	920	889	13.71
8	A'	497	480	6.51
9	A"	3147	3041	19.87
10	A"	1488	1438	10.24
11	A"	1142	1104	0.60
12	A"	147	142	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.001	-0.478	0.000
O2	0.000	0.566	0.000
O3	-1.216	0.059	0.000
H4	1.960	0.039	0.000
H5	0.881	-1.086	0.897
H6	0.881	-1.086	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4467	2.2818	1.0890	1.0899	1.0899
O2	1.4467		1.3178	2.0298	2.0758	2.0758
O3	2.2818	1.3178		3.1764	2.5520	2.5520
H4	1.0890	2.0298	3.1764		1.7980	1.7980
H5	1.0899	2.0758	2.5520	1.7980		1.7933
H6	1.0899	2.0758	2.5520	1.7980	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.170	O2	C1	H4	105.484
O2	C1	H5	109.021	O2	C1	H6	109.021
H4	C1	H5	111.214	H4	C1	H6	111.214
H5	C1	H6	110.712

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

using model chemistry: B3LYP/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	-0.407
2	O	-0.113
3	O	-0.158
4	H	0.221
5	H	0.228
6	H	0.228

	x	y	z	Total
	2.483	-1.182	0.000	2.750
CHELPG
AIM
ESP

	x	y	z
x	4.191	0.009	0.000
y	0.009	2.477	0.000
z	0.000	0.000	2.292

<r²>	42.118
(<r²>)^1/2	6.490

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

using model chemistry: B3LYP/6-311G*

States and conformations

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