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	hartrees
Energy at 0K	-190.237978
Energy at 298.15K	-190.241616
HF Energy	-190.237978
Nuclear repulsion energy	75.499366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3047	8.21
2	A'	3068	2943	14.61
3	A'	1487	1426	9.97
4	A'	1448	1389	0.85
5	A'	1252	1201	13.82
6	A'	1189	1141	0.38
7	A'	955	916	14.15
8	A'	500	480	6.52
9	A"	3161	3032	12.15
10	A"	1474	1414	9.90
11	A"	1136	1090	0.51
12	A"	131	125	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.989	-0.476	0.000
O2	0.000	0.561	0.000
O3	-1.203	0.064	0.000
H4	1.951	0.029	0.000
H5	0.871	-1.086	0.894
H6	0.871	-1.086	-0.894

	C1	O2	O3	H4	H5	H6
C1		1.4332	2.2580	1.0872	1.0881	1.0881
O2	1.4332		1.3020	2.0226	2.0661	2.0661
O3	2.2580	1.3020		3.1551	2.5345	2.5345
H4	1.0872	2.0226	3.1551		1.7914	1.7914
H5	1.0881	2.0661	2.5345	1.7914		1.7876
H6	1.0881	2.0661	2.5345	1.7914	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.189	O2	C1	H4	105.915
O2	C1	H5	109.298	O2	C1	H6	109.298
H4	C1	H5	110.873	H4	C1	H6	110.873
H5	C1	H6	110.463

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

using model chemistry: mPW1PW91/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	-0.055
2	O	-0.036
3	O	-0.175
4	H	0.086
5	H	0.090
6	H	0.090

	x	y	z	Total
	2.408	-1.089	0.000	2.643
CHELPG
AIM
ESP

	x	y	z
x	4.449	-0.055	0.000
y	-0.055	2.806	0.000
z	0.000	0.000	2.584

<r²>	41.499
(<r²>)^1/2	6.442

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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