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	hartrees
Energy at 0K	-189.337110
Energy at 298.15K	-189.340689
HF Energy	-189.337110
Nuclear repulsion energy	75.615978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3052	3.20
2	A'	2966	2934	6.42
3	A'	1399	1384	11.26
4	A'	1363	1348	2.64
5	A'	1209	1195	4.52
6	A'	1133	1121	1.71
7	A'	930	920	4.50
8	A'	494	488	7.49
9	A"	3059	3026	3.65
10	A"	1384	1369	14.53
11	A"	1070	1058	0.02
12	A"	119	118	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.986	-0.464	0.000
O2	0.000	0.560	0.000
O3	-1.200	0.054	0.000
H4	1.959	0.043	0.000
H5	0.862	-1.082	0.900
H6	0.862	-1.082	-0.900

	C1	O2	O3	H4	H5	H6
C1		1.4217	2.2471	1.0972	1.0991	1.0991
O2	1.4217		1.3026	2.0262	2.0614	2.0614
O3	2.2471	1.3026		3.1595	2.5203	2.5203
H4	1.0972	2.0262	3.1595		1.8117	1.8117
H5	1.0991	2.0614	2.5203	1.8117		1.8001
H6	1.0991	2.0614	2.5203	1.8117	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.072	O2	C1	H4	106.391
O2	C1	H5	109.049	O2	C1	H6	109.049
H4	C1	H5	111.151	H4	C1	H6	111.151
H5	C1	H6	109.949

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

using model chemistry: LSDA/cc-pVTZ

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	-0.147
2	O	0.007
3	O	-0.194
4	H	0.105
5	H	0.114
6	H	0.114

	x	y	z	Total
	2.592	-1.023	0.000	2.787
CHELPG
AIM
ESP

	x	y	z
x	4.625	-0.124	0.000
y	-0.124	2.969	0.000
z	0.000	0.000	2.727

<r²>	41.498
(<r²>)^1/2	6.442

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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