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	hartrees
Energy at 0K	-190.248160
Energy at 298.15K	-190.251765
HF Energy	-190.248160
Nuclear repulsion energy	74.666906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3072	7.76
2	A'	3052	2962	14.60
3	A'	1451	1408	9.72
4	A'	1414	1372	1.65
5	A'	1210	1174	10.08
6	A'	1149	1115	0.81
7	A'	910	883	12.21
8	A'	491	477	6.43
9	A"	3153	3059	10.13
10	A"	1440	1397	10.63
11	A"	1111	1078	0.70
12	A"	129	125	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.003	-0.483	0.000
O2	0.000	0.567	0.000
O3	-1.217	0.063	0.000
H4	1.967	0.038	0.000
H5	0.878	-1.092	0.903
H6	0.878	-1.092	-0.903

	C1	O2	O3	H4	H5	H6
C1		1.4517	2.2864	1.0956	1.0963	1.0963
O2	1.4517		1.3174	2.0368	2.0825	2.0825
O3	2.2864	1.3174		3.1843	2.5574	2.5574
H4	1.0956	2.0368	3.1843		1.8100	1.8100
H5	1.0963	2.0825	2.5574	1.8100		1.8064
H6	1.0963	2.0825	2.5574	1.8100	1.8064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.221	O2	C1	H4	105.326
O2	C1	H5	108.834	O2	C1	H6	108.834
H4	C1	H5	111.342	H4	C1	H6	111.342
H5	C1	H6	110.952

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

using model chemistry: B3LYP/aug-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	1.222
2	O	-0.200
3	O	-0.283
4	H	-0.293
5	H	-0.223
6	H	-0.223

	x	y	z	Total
	2.580	-1.141	0.000	2.821
CHELPG
AIM
ESP

	x	y	z
x	5.099	-0.151	0.000
y	-0.151	3.425	0.000
z	0.000	0.000	3.075

<r²>	42.472
(<r²>)^1/2	6.517

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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