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	hartrees
Energy at 0K	-190.190528
Energy at 298.15K	-190.194187
HF Energy	-190.190528
Nuclear repulsion energy	75.222862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3059	12.36
2	A'	3062	2948	15.71
3	A'	1498	1442	11.13
4	A'	1455	1401	0.60
5	A'	1240	1193	9.88
6	A'	1181	1137	0.94
7	A'	940	905	13.26
8	A'	500	481	6.55
9	A"	3159	3041	18.32
10	A"	1485	1430	10.97
11	A"	1143	1100	0.36
12	A"	150	145	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.994	-0.478	0.000
O2	0.000	0.562	0.000
O3	-1.208	0.063	0.000
H4	1.955	0.035	0.000
H5	0.873	-1.087	0.897
H6	0.873	-1.087	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4391	2.2681	1.0894	1.0905	1.0905
O2	1.4391		1.3074	2.0250	2.0705	2.0705
O3	2.2681	1.3074		3.1637	2.5419	2.5419
H4	1.0894	2.0250	3.1637		1.7980	1.7980
H5	1.0905	2.0705	2.5419	1.7980		1.7937
H6	1.0905	2.0705	2.5419	1.7980	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.252	O2	C1	H4	105.590
O2	C1	H5	109.090	O2	C1	H6	109.090
H4	C1	H5	111.133	H4	C1	H6	111.133
H5	C1	H6	110.647

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

using model chemistry: B3PW91/6-311G*

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	-0.441
2	O	-0.109
3	O	-0.160
4	H	0.232
5	H	0.240
6	H	0.240

	x	y	z	Total
	2.488	-1.188	0.000	2.757
CHELPG
AIM
ESP

	x	y	z
x	4.139	0.008	0.000
y	0.008	2.455	0.000
z	0.000	0.000	2.275

<r²>	41.736
(<r²>)^1/2	6.460

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

using model chemistry: B3PW91/6-311G*

States and conformations

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