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	hartrees
Energy at 0K	-189.255489
Energy at 298.15K	-189.259292
HF Energy	-189.255489
Nuclear repulsion energy	76.191830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	2999	21.23
2	A'	3197	2904	29.11
3	A'	1619	1471	11.58
4	A'	1592	1446	1.48
5	A'	1338	1215	19.17
6	A'	1291	1173	60.41
7	A'	1063	966	32.32
8	A'	539	489	4.82
9	A"	3278	2978	38.32
10	A"	1601	1455	7.15
11	A"	1269	1153	2.78
12	A"	181	165	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.469	0.000
O2	0.000	0.554	0.000
O3	-1.194	0.063	0.000
H4	1.931	0.038	0.000
H5	0.876	-1.079	0.889
H6	0.876	-1.079	-0.889

	C1	O2	O3	H4	H5	H6
C1		1.4153	2.2358	1.0804	1.0823	1.0823
O2	1.4153		1.2908	1.9991	2.0548	2.0548
O3	2.2358	1.2908		3.1252	2.5251	2.5251
H4	1.0804	1.9991	3.1252		1.7753	1.7753
H5	1.0823	2.0548	2.5251	1.7753		1.7773
H6	1.0823	2.0548	2.5251	1.7753	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.336	O2	C1	H4	105.668
O2	C1	H5	109.999	O2	C1	H6	109.999
H4	C1	H5	110.347	H4	C1	H6	110.347
H5	C1	H6	110.382

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

using model chemistry: HF/6-311G**

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	0.012
2	O	-0.237
3	O	-0.080
4	H	0.104
5	H	0.101
6	H	0.101

	x	y	z	Total
	2.031	-1.374	0.000	2.452
CHELPG
AIM
ESP

	x	y	z
x	3.609	0.069	0.000
y	0.069	2.298	0.000
z	0.000	0.000	2.217

<r²>	40.952
(<r²>)^1/2	6.399

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

using model chemistry: HF/6-311G**

States and conformations

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