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	hartrees
Energy at 0K	-190.224502
Energy at 298.15K	-190.228141
HF Energy	-190.224502
Nuclear repulsion energy	75.325873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3048	7.92
2	A'	3074	2936	13.51
3	A'	1489	1422	9.53
4	A'	1461	1395	3.10
5	A'	1267	1210	14.41
6	A'	1199	1145	0.79
7	A'	956	913	15.80
8	A'	508	485	6.73
9	A"	3170	3028	12.86
10	A"	1478	1411	10.45
11	A"	1135	1084	0.43
12	A"	127	121	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.993	-0.474	0.000
O2	0.000	0.556	0.000
O3	-1.210	0.067	0.000
H4	1.957	0.033	0.000
H5	0.883	-1.087	0.895
H6	0.883	-1.087	-0.895

	C1	O2	O3	H4	H5	H6
C1		1.4311	2.2693	1.0889	1.0900	1.0900
O2	1.4311		1.3056	2.0258	2.0688	2.0688
O3	2.2693	1.3056		3.1677	2.5525	2.5525
H4	1.0889	2.0258	3.1677		1.7908	1.7908
H5	1.0900	2.0688	2.5525	1.7908		1.7894
H6	1.0900	2.0688	2.5525	1.7908	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.951	O2	C1	H4	106.209
O2	C1	H5	109.546	O2	C1	H6	109.546
H4	C1	H5	110.554	H4	C1	H6	110.554
H5	C1	H6	110.341

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

using model chemistry: wB97X-D/TZVP

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	-0.201
2	O	-0.040
3	O	-0.175
4	H	0.132
5	H	0.142
6	H	0.142

	x	y	z	Total
	2.610	-1.236	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	4.364	0.058	0.000
y	0.058	2.726	0.000
z	0.000	0.000	2.550

<r²>	41.748
(<r²>)^1/2	6.461

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

using model chemistry: wB97X-D/TZVP

States and conformations

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