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	hartrees
Energy at 0K	-189.233641
Energy at 298.15K	-189.237436
HF Energy	-189.233641
Nuclear repulsion energy	76.018049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3013	18.29
2	A'	3201	2915	33.16
3	A'	1591	1449	12.23
4	A'	1565	1425	0.82
5	A'	1323	1205	19.36
6	A'	1274	1160	62.34
7	A'	1050	956	30.57
8	A'	537	489	5.15
9	A"	3293	2999	29.23
10	A"	1576	1435	8.32
11	A"	1250	1139	2.28
12	A"	180	164	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.472	0.000
O2	0.000	0.557	0.000
O3	-1.194	0.063	0.000
H4	1.938	0.036	0.000
H5	0.871	-1.082	0.894
H6	0.871	-1.082	-0.894

	C1	O2	O3	H4	H5	H6
C1		1.4204	2.2372	1.0861	1.0872	1.0872
O2	1.4204		1.2924	2.0074	2.0605	2.0605
O3	2.2372	1.2924		3.1325	2.5247	2.5247
H4	1.0861	2.0074	3.1325		1.7851	1.7851
H5	1.0872	2.0605	2.5247	1.7851		1.7876
H6	1.0872	2.0605	2.5247	1.7851	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.027	O2	C1	H4	105.660
O2	C1	H5	109.795	O2	C1	H6	109.795
H4	C1	H5	110.446	H4	C1	H6	110.446
H5	C1	H6	110.587

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

using model chemistry: HF/aug-cc-pVDZ

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	0.917
2	O	-0.458
3	O	-0.164
4	H	-0.144
5	H	-0.076
6	H	-0.076

	x	y	z	Total
	2.040	-1.276	0.000	2.406
CHELPG
AIM
ESP

	x	y	z
x	4.251	-0.047	0.000
y	-0.047	3.008	0.000
z	0.000	0.000	2.821

<r²>	41.168
(<r²>)^1/2	6.416

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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