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	hartrees
Energy at 0K	-190.162893
Energy at 298.15K	-190.166543
HF Energy	-190.162893
Nuclear repulsion energy	75.289121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3047	9.91
2	A'	3099	2939	14.77
3	A'	1518	1439	9.01
4	A'	1472	1396	0.67
5	A'	1265	1200	12.99
6	A'	1202	1140	0.39
7	A'	966	916	15.07
8	A'	502	476	6.47
9	A"	3199	3034	14.41
10	A"	1507	1429	8.08
11	A"	1150	1090	0.33
12	A"	141	134	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	-0.474	0.000
O2	0.000	0.565	0.000
O3	-1.206	0.057	0.000
H4	1.954	0.038	0.000
H5	0.874	-1.085	0.897
H6	0.874	-1.085	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4358	2.2602	1.0903	1.0911	1.0911
O2	1.4358		1.3083	2.0236	2.0710	2.0710
O3	2.2602	1.3083		3.1596	2.5362	2.5362
H4	1.0903	2.0236	3.1596		1.7973	1.7973
H5	1.0911	2.0710	2.5362	1.7973		1.7931
H6	1.0911	2.0710	2.5362	1.7973	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.812	O2	C1	H4	105.654
O2	C1	H5	109.320	O2	C1	H6	109.320
H4	C1	H5	110.957	H4	C1	H6	110.957
H5	C1	H6	110.500

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

using model chemistry: mPW1PW91/6-31G*

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	-0.275
2	O	-0.161
3	O	-0.166
4	H	0.197
5	H	0.202
6	H	0.202

	x	y	z	Total
	2.412	-1.182	0.000	2.686
CHELPG
AIM
ESP

	x	y	z
x	3.965	0.029	0.000
y	0.029	2.346	0.000
z	0.000	0.000	2.228

<r²>	41.470
(<r²>)^1/2	6.440

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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