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	hartrees
Energy at 0K	-189.073097
Energy at 298.15K	-189.076598
HF Energy	-189.073097
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3063	14.27
2	A'	3015	2964	12.79
3	A'	1518	1492	7.57
4	A'	1412	1388	2.03
5	A'	1127	1108	1.16
6	A'	1045	1027	4.92
7	A'	808	794	4.27
8	A'	432	425	6.41
9	A"	3117	3064	20.03
10	A"	1505	1480	8.41
11	A"	1072	1053	0.08
12	A"	132	130	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.050	-0.460	0.000
O2	0.000	0.626	0.000
O3	-1.270	-0.023	0.000
H4	2.007	0.073	0.000
H5	0.929	-1.068	0.903
H6	0.929	-1.068	-0.903

	C1	O2	O3	H4	H5	H6
C1		1.5106	2.3607	1.0962	1.0951	1.0951
O2	1.5106		1.4270	2.0824	2.1330	2.1330
O3	2.3607	1.4270		3.2793	2.5969	2.5969
H4	1.0962	2.0824	3.2793		1.8111	1.8111
H5	1.0951	2.1330	2.5969	1.8111		1.8051
H6	1.0951	2.1330	2.5969	1.8111	1.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.175	O2	C1	H4	106.507
O2	C1	H5	109.968	O2	C1	H6	109.968
H4	C1	H5	110.374	H4	C1	H6	110.374
H5	C1	H6	109.607

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

using model chemistry: B97D3/3-21G

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	-0.365
2	O	-0.193
3	O	-0.130
4	H	0.223
5	H	0.232
6	H	0.232

	x	y	z	Total
	2.388	-1.286	0.000	2.712
CHELPG
AIM
ESP

	x	y	z
x	4.019	0.115	0.000
y	0.115	2.114	0.000
z	0.000	0.000	1.896

<r²>	44.195
(<r²>)^1/2	6.648

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

using model chemistry: B97D3/3-21G

States and conformations

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