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	hartrees
Energy at 0K	-188.218049
Energy at 298.15K	-188.221595
HF Energy	-188.218049
Nuclear repulsion energy	72.690688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3052	5.00
2	A'	2993	2944	6.28
3	A'	1480	1456	12.90
4	A'	1390	1368	3.46
5	A'	1128	1110	1.18
6	A'	1103	1085	2.62
7	A'	875	861	2.32
8	A'	451	444	8.39
9	A"	3091	3041	7.39
10	A"	1465	1441	15.82
11	A"	1067	1049	0.70
12	A"	135	133	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.024	-0.440	0.000
O2	0.000	0.615	0.000
O3	-1.244	-0.030	0.000
H4	1.995	0.079	0.000
H5	0.906	-1.060	0.902
H6	0.906	-1.060	-0.902

	C1	O2	O3	H4	H5	H6
C1		1.4701	2.3046	1.1012	1.1013	1.1013
O2	1.4701		1.4012	2.0657	2.1075	2.1075
O3	2.3046	1.4012		3.2407	2.5489	2.5489
H4	1.1012	2.0657	3.2407		1.8163	1.8163
H5	1.1013	2.1075	2.5489	1.8163		1.8044
H6	1.1013	2.1075	2.5489	1.8163	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.739	O2	C1	H4	106.016
O2	C1	H5	109.246	O2	C1	H6	109.246
H4	C1	H5	111.112	H4	C1	H6	111.112
H5	C1	H6	110.006

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

using model chemistry: LSDA/3-21G

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	-0.437
2	O	-0.170
3	O	-0.140
4	H	0.242
5	H	0.253
6	H	0.253

	x	y	z	Total
	2.427	-1.218	0.000	2.716
CHELPG
AIM
ESP

	x	y	z
x	3.893	0.128	0.000
y	0.128	2.085	0.000
z	0.000	0.000	1.926

<r²>	43.033
(<r²>)^1/2	6.560

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

using model chemistry: LSDA/3-21G

States and conformations

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