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	hartrees
Energy at 0K	-190.211891
Energy at 298.15K	-190.215568
HF Energy	-190.211891
Nuclear repulsion energy	75.475856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3050	12.39
2	A'	3080	2939	16.50
3	A'	1508	1439	11.65
4	A'	1467	1400	0.47
5	A'	1257	1200	13.06
6	A'	1199	1145	0.80
7	A'	961	917	15.12
8	A'	506	482	6.49
9	A"	3177	3032	18.97
10	A"	1495	1427	10.94
11	A"	1154	1102	0.44
12	A"	152	145	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	-0.477	0.000
O2	0.000	0.561	0.000
O3	-1.204	0.064	0.000
H4	1.951	0.034	0.000
H5	0.870	-1.085	0.895
H6	0.870	-1.085	-0.895

	C1	O2	O3	H4	H5	H6
C1		1.4337	2.2594	1.0880	1.0892	1.0892
O2	1.4337		1.3023	2.0204	2.0657	2.0657
O3	2.2594	1.3023		3.1546	2.5346	2.5346
H4	1.0880	2.0204	3.1546		1.7948	1.7948
H5	1.0892	2.0657	2.5346	1.7948		1.7907
H6	1.0892	2.0657	2.5346	1.7948	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.252	O2	C1	H4	105.672
O2	C1	H5	109.170	O2	C1	H6	109.170
H4	C1	H5	111.051	H4	C1	H6	111.051
H5	C1	H6	110.581

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

using model chemistry: mPW1PW91/6-311G*

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	-0.443
2	O	-0.113
3	O	-0.156
4	H	0.233
5	H	0.240
6	H	0.240

	x	y	z	Total
	2.453	-1.190	0.000	2.726
CHELPG
AIM
ESP

	x	y	z
x	4.096	0.022	0.000
y	0.022	2.432	0.000
z	0.000	0.000	2.264

<r²>	41.524
(<r²>)^1/2	6.444

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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