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	hartrees
Energy at 0K	-189.250822
Energy at 298.15K	-189.254635
HF Energy	-189.250822
Nuclear repulsion energy	76.240905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3005	25.89
2	A'	3218	2911	32.71
3	A'	1639	1482	10.96
4	A'	1606	1452	1.69
5	A'	1350	1221	16.88
6	A'	1293	1169	64.53
7	A'	1067	965	33.16
8	A'	541	489	4.80
9	A"	3300	2984	45.12
10	A"	1621	1466	6.55
11	A"	1285	1162	3.11
12	A"	188	170	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.468	0.000
O2	0.000	0.554	0.000
O3	-1.193	0.061	0.000
H4	1.930	0.040	0.000
H5	0.875	-1.076	0.888
H6	0.875	-1.076	-0.888

	C1	O2	O3	H4	H5	H6
C1		1.4138	2.2344	1.0791	1.0810	1.0810
O2	1.4138		1.2909	1.9969	2.0517	2.0517
O3	2.2344	1.2909		3.1231	2.5218	2.5218
H4	1.0791	1.9969	3.1231		1.7737	1.7737
H5	1.0810	2.0517	2.5218	1.7737		1.7752
H6	1.0810	2.0517	2.5218	1.7737	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.320	O2	C1	H4	105.672
O2	C1	H5	109.942	O2	C1	H6	109.942
H4	C1	H5	110.396	H4	C1	H6	110.396
H5	C1	H6	110.393

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

using model chemistry: HF/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	-0.353
2	O	-0.228
3	O	-0.076
4	H	0.222
5	H	0.218
6	H	0.218

	x	y	z	Total
	2.033	-1.370	0.000	2.452
CHELPG
AIM
ESP

	x	y	z
x	3.545	0.095	0.000
y	0.095	2.244	0.000
z	0.000	0.000	2.179

<r²>	40.923
(<r²>)^1/2	6.397

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

using model chemistry: HF/6-311G*

States and conformations

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