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	hartrees
Energy at 0K	-190.104245
Energy at 298.15K	-190.107806
HF Energy	-190.104245
Nuclear repulsion energy	73.224467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3067	5.59
2	A'	3108	2942	9.63
3	A'	1532	1450	12.65
4	A'	1474	1396	0.94
5	A'	1197	1133	2.65
6	A'	1067	1010	16.04
7	A'	896	848	9.81
8	A'	470	445	5.30
9	A"	3221	3049	12.46
10	A"	1521	1440	14.00
11	A"	1142	1081	0.06
12	A"	122	115	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.032	-0.465	0.000
O2	0.000	0.580	0.000
O3	-1.252	0.027	0.000
H4	1.976	0.075	0.000
H5	0.924	-1.074	0.897
H6	0.924	-1.074	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4690	2.3365	1.0876	1.0891	1.0891
O2	1.4690		1.3687	2.0400	2.0961	2.0961
O3	2.3365	1.3687		3.2287	2.5983	2.5983
H4	1.0876	2.0400	3.2287		1.7972	1.7972
H5	1.0891	2.0961	2.5983	1.7972		1.7935
H6	1.0891	2.0961	2.5983	1.7972	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.800	O2	C1	H4	104.882
O2	C1	H5	109.145	O2	C1	H6	109.145
H4	C1	H5	111.307	H4	C1	H6	111.307
H5	C1	H6	110.850

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

using model chemistry: mPW1PW91/6-31G

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	-0.243
2	O	-0.249
3	O	-0.126
4	H	0.205
5	H	0.206
6	H	0.206

	x	y	z	Total
	2.651	-1.523	0.000	3.057
CHELPG
AIM
ESP

	x	y	z
x	4.136	0.127	0.000
y	0.127	2.193	0.000
z	0.000	0.000	1.999

<r²>	43.319
(<r²>)^1/2	6.582

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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