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	hartrees
Energy at 0K	-190.177004
Energy at 298.15K	-190.180648
HF Energy	-190.177004
Nuclear repulsion energy	75.355346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3069	6.64
2	A'	3074	2946	13.87
3	A'	1462	1401	10.66
4	A'	1427	1367	0.59
5	A'	1241	1189	14.00
6	A'	1183	1134	0.33
7	A'	959	919	14.38
8	A'	502	481	6.54
9	A"	3182	3049	11.33
10	A"	1449	1388	9.84
11	A"	1119	1073	0.48
12	A"	138	132	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.988	-0.476	0.000
O2	0.000	0.563	0.000
O3	-1.204	0.063	0.000
H4	1.958	0.034	0.000
H5	0.871	-1.092	0.901
H6	0.871	-1.092	-0.901

	C1	O2	O3	H4	H5	H6
C1		1.4339	2.2570	1.0962	1.0978	1.0978
O2	1.4339		1.3032	2.0281	2.0758	2.0758
O3	2.2570	1.3032		3.1617	2.5394	2.5394
H4	1.0962	2.0281	3.1617		1.8064	1.8064
H5	1.0978	2.0758	2.5394	1.8064		1.8027
H6	1.0978	2.0758	2.5394	1.8064	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.001	O2	C1	H4	105.794
O2	C1	H5	109.436	O2	C1	H6	109.436
H4	C1	H5	110.840	H4	C1	H6	110.840
H5	C1	H6	110.380

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.070
2	O	-0.115
3	O	-0.152
4	H	0.063
5	H	0.068
6	H	0.068

	x	y	z	Total
	2.336	-1.121	0.000	2.591
CHELPG
AIM
ESP

	x	y	z
x	4.041	-0.008	0.000
y	-0.008	2.370	0.000
z	0.000	0.000	2.209

<r²>	41.471
(<r²>)^1/2	6.440

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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