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	hartrees
Energy at 0K	-188.968317
Energy at 298.15K	-188.971826
HF Energy	-188.968317
Nuclear repulsion energy	71.524267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3072	10.37
2	A'	2998	2971	10.40
3	A'	1500	1486	8.83
4	A'	1395	1382	1.77
5	A'	1117	1107	1.00
6	A'	1055	1045	3.76
7	A'	823	815	2.79
8	A'	431	427	6.66
9	A"	3098	3070	14.91
10	A"	1486	1473	10.13
11	A"	1060	1050	0.21
12	A"	137	135	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.045	-0.455	0.000
O2	0.000	0.628	0.000
O3	-1.266	-0.028	0.000
H4	2.010	0.073	0.000
H5	0.925	-1.069	0.905
H6	0.925	-1.069	-0.905

	C1	O2	O3	H4	H5	H6
C1		1.5052	2.3506	1.1005	1.0997	1.0997
O2	1.5052		1.4261	2.0853	2.1338	2.1338
O3	2.3506	1.4261		3.2781	2.5891	2.5891
H4	1.1005	2.0853	3.2781		1.8169	1.8169
H5	1.0997	2.1338	2.5891	1.8169		1.8094
H6	1.0997	2.1338	2.5891	1.8169	1.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.591	O2	C1	H4	105.258
O2	C1	H5	109.007	O2	C1	H6	109.007
H4	C1	H5	111.334	H4	C1	H6	111.334
H5	C1	H6	110.712

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

using model chemistry: PBEPBE/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	-0.398
2	O	-0.176
3	O	-0.130
4	H	0.228
5	H	0.238
6	H	0.238

	x	y	z	Total
	2.334	-1.223	0.000	2.635
CHELPG
AIM
ESP

	x	y	z
x	4.012	0.117	0.000
y	0.117	2.124	0.000
z	0.000	0.000	1.910

<r²>	44.106
(<r²>)^1/2	6.641

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

using model chemistry: PBEPBE/3-21G

States and conformations

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