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	hartrees
Energy at 0K	-190.022354
Energy at 298.15K	-190.025913
HF Energy	-190.022354
Nuclear repulsion energy	74.240969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3082	7.72
2	A'	2973	2955	11.93
3	A'	1398	1389	7.89
4	A'	1353	1346	1.08
5	A'	1150	1144	4.98
6	A'	1097	1091	1.39
7	A'	864	859	4.62
8	A'	477	474	6.44
9	A"	3079	3061	10.46
10	A"	1384	1376	9.59
11	A"	1055	1048	0.24
12	A"	134	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.005	-0.480	0.000
O2	0.000	0.574	0.000
O3	-1.222	0.056	0.000
H4	1.982	0.040	0.000
H5	0.881	-1.100	0.909
H6	0.881	-1.100	-0.909

	C1	O2	O3	H4	H5	H6
C1		1.4563	2.2908	1.1063	1.1077	1.1077
O2	1.4563		1.3270	2.0527	2.0989	2.0989
O3	2.2908	1.3270		3.2039	2.5664	2.5664
H4	1.1063	2.0527	3.2039		1.8270	1.8270
H5	1.1077	2.0989	2.5664	1.8270		1.8185
H6	1.1077	2.0989	2.5664	1.8270	1.8185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.696	O2	C1	H4	105.639
O2	C1	H5	109.135	O2	C1	H6	109.135
H4	C1	H5	111.225	H4	C1	H6	111.225
H5	C1	H6	110.340

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

using model chemistry: PBEPBE/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	0.070
2	O	-0.080
3	O	-0.164
4	H	0.053
5	H	0.061
6	H	0.061

	x	y	z	Total
	2.339	-1.012	0.000	2.549
CHELPG
AIM
ESP

	x	y	z
x	4.314	-0.084	0.000
y	-0.084	2.523	0.000
z	0.000	0.000	2.306

<r²>	42.424
(<r²>)^1/2	6.513

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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