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	hartrees
Energy at 0K	-190.293299
Energy at 298.15K	-190.296915
HF Energy	-190.293299
Nuclear repulsion energy	74.876702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3043	9.49
2	A'	3048	2946	14.50
3	A'	1485	1435	8.60
4	A'	1444	1395	1.19
5	A'	1217	1177	9.94
6	A'	1154	1116	1.92
7	A'	915	885	13.22
8	A'	492	475	6.58
9	A"	3135	3031	13.00
10	A"	1473	1424	9.15
11	A"	1129	1092	0.70
12	A"	131	126	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.001	-0.478	0.000
O2	0.000	0.566	0.000
O3	-1.216	0.059	0.000
H4	1.960	0.035	0.000
H5	0.882	-1.085	0.895
H6	0.882	-1.085	-0.895

	C1	O2	O3	H4	H5	H6
C1		1.4459	2.2806	1.0874	1.0880	1.0880
O2	1.4459		1.3171	2.0302	2.0749	2.0749
O3	2.2806	1.3171		3.1755	2.5518	2.5518
H4	1.0874	2.0302	3.1755		1.7935	1.7935
H5	1.0880	2.0749	2.5518	1.7935		1.7894
H6	1.0880	2.0749	2.5518	1.7935	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.174	O2	C1	H4	105.657
O2	C1	H5	109.122	O2	C1	H6	109.122
H4	C1	H5	111.072	H4	C1	H6	111.072
H5	C1	H6	110.642

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

using model chemistry: B3LYPultrafine/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	-0.074
2	O	-0.047
3	O	-0.176
4	H	0.097
5	H	0.100
6	H	0.100

	x	y	z	Total
	2.462	-1.100	0.000	2.697
CHELPG
AIM
ESP

	x	y	z
x	4.541	-0.060	0.002
y	-0.060	2.849	0.000
z	0.002	0.000	2.611

<r²>	42.102
(<r²>)^1/2	6.489

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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