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	hartrees
Energy at 0K	-189.174716
Energy at 298.15K	-189.178274
HF Energy	-189.174716
Nuclear repulsion energy	72.042205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3059	10.43
2	A'	3076	2968	11.10
3	A'	1553	1499	9.00
4	A'	1457	1406	1.44
5	A'	1162	1122	3.41
6	A'	1095	1057	14.82
7	A'	874	843	8.18
8	A'	447	431	5.88
9	A"	3164	3053	17.54
10	A"	1539	1485	8.94
11	A"	1112	1073	0.00
12	A"	134	129	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	-0.450	0.000
O2	0.000	0.618	0.000
O3	-1.262	-0.025	0.000
H4	1.993	0.080	0.000
H5	0.931	-1.061	0.897
H6	0.931	-1.061	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4909	2.3406	1.0910	1.0908	1.0908
O2	1.4909		1.4161	2.0643	2.1190	2.1190
O3	2.3406	1.4161		3.2565	2.5855	2.5855
H4	1.0910	2.0643	3.2565		1.7992	1.7992
H5	1.0908	2.1190	2.5855	1.7992		1.7942
H6	1.0908	2.1190	2.5855	1.7992	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.231	O2	C1	H4	105.116
O2	C1	H5	109.351	O2	C1	H6	109.351
H4	C1	H5	111.100	H4	C1	H6	111.100
H5	C1	H6	110.657

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

using model chemistry: B3LYP/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	-0.332
2	O	-0.219
3	O	-0.112
4	H	0.218
5	H	0.222
6	H	0.222

	x	y	z	Total
	2.301	-1.329	0.000	2.657
CHELPG
AIM
ESP

	x	y	z
x	3.876	0.159	0.000
y	0.159	2.047	0.000
z	0.000	0.000	1.869

<r²>	43.696
(<r²>)^1/2	6.610

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

using model chemistry: B3LYP/3-21G

States and conformations

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