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	hartrees
Energy at 0K	-188.170255
Energy at 298.15K	-188.173909
HF Energy	-188.170255
Nuclear repulsion energy	72.369550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3009	13.27
2	A'	3236	2930	16.41
3	A'	1682	1523	8.09
4	A'	1599	1448	4.24
5	A'	1285	1164	0.20
6	A'	1055	956	48.02
7	A'	763	691	1.94
8	A'	464	420	3.29
9	A"	3319	3005	30.22
10	A"	1659	1502	6.77
11	A"	1249	1131	0.74
12	A"	189	172	2.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	-0.416	0.000
O2	0.000	0.610	0.000
O3	-1.266	-0.059	0.000
H4	1.968	0.134	0.000
H5	0.961	-1.024	0.887
H6	0.961	-1.024	-0.887

	C1	O2	O3	H4	H5	H6
C1		1.4606	2.3341	1.0786	1.0782	1.0782
O2	1.4606		1.4321	2.0248	2.0923	2.0923
O3	2.3341	1.4321		3.2404	2.5841	2.5841
H4	1.0786	2.0248	3.2404		1.7727	1.7727
H5	1.0782	2.0923	2.5841	1.7727		1.7735
H6	1.0782	2.0923	2.5841	1.7727	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.582	O2	C1	H4	104.762
O2	C1	H5	110.087	O2	C1	H6	110.087
H4	C1	H5	110.553	H4	C1	H6	110.553
H5	C1	H6	110.650

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

using model chemistry: HF/3-21G

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	-0.272
2	O	-0.364
3	O	-0.032
4	H	0.231
5	H	0.219
6	H	0.219

	x	y	z	Total
	2.048	-1.647	0.000	2.628
CHELPG
AIM
ESP

	x	y	z
x	3.482	0.269	0.000
y	0.269	1.964	0.000
z	0.000	0.000	1.860

<r²>	43.475
(<r²>)^1/2	6.594

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

using model chemistry: HF/3-21G

States and conformations

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