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	hartrees
Energy at 0K	-189.194799
Energy at 298.15K	-189.198344
Nuclear repulsion energy	73.281909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3076	2.73
2	A'	3001	2940	4.09
3	A'	1454	1424	14.82
4	A'	1399	1370	4.54
5	A'	1148	1125	0.57
6	A'	1040	1019	2.96
7	A'	875	857	2.20
8	A'	466	456	6.58
9	A"	3110	3047	5.75
10	A"	1440	1410	19.53
11	A"	1082	1060	0.19
12	A"	133	130	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.028	-0.455	0.000
O2	0.000	0.581	0.000
O3	-1.248	0.019	0.000
H4	1.987	0.083	0.000
H5	0.914	-1.075	0.903
H6	0.914	-1.075	-0.903

	C1	O2	O3	H4	H5	H6
C1		1.4597	2.3248	1.0993	1.1019	1.1019
O2	1.4597		1.3689	2.0487	2.0965	2.0965
O3	2.3248	1.3689		3.2357	2.5856	2.5856
H4	1.0993	2.0487	3.2357		1.8192	1.8192
H5	1.1019	2.0965	2.5856	1.8192		1.8066
H6	1.1019	2.0965	2.5856	1.8192	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.511	O2	C1	H4	105.505
O2	C1	H5	109.059	O2	C1	H6	109.059
H4	C1	H5	111.470	H4	C1	H6	111.470
H5	C1	H6	110.130

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

using model chemistry: LSDA/6-31G

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	-0.300
2	O	-0.185
3	O	-0.159
4	H	0.210
5	H	0.217
6	H	0.217

	x	y	z	Total
	2.809	-1.385	0.000	3.132
CHELPG
AIM
ESP

	x	y	z
x	4.220	0.057	0.000
y	0.057	2.285	0.000
z	0.000	0.000	2.083

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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