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	hartrees
Energy at 0K	-189.270815
Energy at 298.15K	-189.274408
HF Energy	-189.270815
Nuclear repulsion energy	75.280065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3064	3.12
2	A'	2982	2937	6.40
3	A'	1410	1388	14.04
4	A'	1372	1351	3.17
5	A'	1219	1201	5.69
6	A'	1135	1118	1.55
7	A'	933	919	4.17
8	A'	492	485	6.87
9	A"	3083	3037	3.10
10	A"	1396	1375	16.12
11	A"	1071	1055	0.00
12	A"	131	129	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.992	-0.466	0.000
O2	0.000	0.560	0.000
O3	-1.207	0.054	0.000
H4	1.963	0.052	0.000
H5	0.869	-1.085	0.904
H6	0.869	-1.085	-0.904

	C1	O2	O3	H4	H5	H6
C1		1.4274	2.2600	1.1005	1.1027	1.1027
O2	1.4274		1.3090	2.0280	2.0687	2.0687
O3	2.2600	1.3090		3.1704	2.5348	2.5348
H4	1.1005	2.0280	3.1704		1.8186	1.8186
H5	1.1027	2.0687	2.5348	1.8186		1.8086
H6	1.1027	2.0687	2.5348	1.8186	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.280	O2	C1	H4	105.963
O2	C1	H5	109.018	O2	C1	H6	109.018
H4	C1	H5	111.263	H4	C1	H6	111.263
H5	C1	H6	110.184

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

using model chemistry: LSDA/6-31+G**

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	-0.392
2	O	0.010
3	O	-0.241
4	H	0.200
5	H	0.211
6	H	0.211

	x	y	z	Total
	2.849	-1.161	0.000	3.076
CHELPG
AIM
ESP

	x	y	z
x	4.839	-0.101	0.000
y	-0.101	3.157	0.000
z	0.000	0.000	2.811

<r²>	41.976
(<r²>)^1/2	6.479

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

using model chemistry: LSDA/6-31+G**

States and conformations

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