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	hartrees
Energy at 0K	-39.229947
Energy at 298.15K	-39.233445
HF Energy	-39.229947
Nuclear repulsion energy	42.039804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3092	23.73
2	A'	3062	2965	23.23
3	A'	1491	1444	13.23
4	A'	1440	1394	0.64
5	A'	1174	1137	4.53
6	A'	1090	1056	14.54
7	A'	865	838	11.15
8	A'	445	431	5.09
9	A"	3182	3082	39.22
10	A"	1474	1427	11.98
11	A"	1107	1072	0.00
12	A"	108	104	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.052	-0.478	0.000
O2	0.000	0.589	0.000
O3	-1.275	0.032	0.000
H4	2.003	0.074	0.000
H5	0.941	-1.089	0.908
H6	0.941	-1.089	-0.908

	C1	O2	O3	H4	H5	H6
C1		1.4984	2.3825	1.0995	1.0999	1.0999
O2	1.4984		1.3912	2.0683	2.1267	2.1267
O3	2.3825	1.3912		3.2785	2.6436	2.6436
H4	1.0995	2.0683	3.2785		1.8181	1.8181
H5	1.0999	2.1267	2.6436	1.8181		1.8155
H6	1.0999	2.1267	2.6436	1.8181	1.8155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.028	O2	C1	H4	104.482
O2	C1	H5	108.904	O2	C1	H6	108.904
H4	C1	H5	111.513	H4	C1	H6	111.513
H5	C1	H6	111.247

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

using model chemistry: B3LYP/CEP-31G

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	-0.371
2	O	-0.107
3	O	-0.142
4	H	0.210
5	H	0.205
6	H	0.205

	x	y	z	Total
	2.887	-1.674	0.000	3.337
CHELPG
AIM
ESP

	x	y	z
x	4.325	0.138	0.000
y	0.138	2.214	0.000
z	0.000	0.000	1.927

<r²>	37.875
(<r²>)^1/2	6.154

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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