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	hartrees
Energy at 0K	-39.173610
Energy at 298.15K	-39.177140
HF Energy	-39.173610
Nuclear repulsion energy	42.444242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3086	19.78
2	A'	3086	2955	19.35
3	A'	1491	1427	14.59
4	A'	1443	1382	1.51
5	A'	1192	1141	7.45
6	A'	1128	1080	9.08
7	A'	905	867	8.34
8	A'	446	427	5.19
9	A"	3208	3071	34.01
10	A"	1475	1412	13.60
11	A"	1116	1068	0.00
12	A"	115	110	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	-0.473	0.000
O2	0.000	0.580	0.000
O3	-1.262	0.038	0.000
H4	1.993	0.071	0.000
H5	0.931	-1.087	0.905
H6	0.931	-1.087	-0.905

	C1	O2	O3	H4	H5	H6
C1		1.4798	2.3575	1.0978	1.0986	1.0986
O2	1.4798		1.3732	2.0572	2.1128	2.1128
O3	2.3575	1.3732		3.2551	2.6254	2.6254
H4	1.0978	2.0572	3.2551		1.8129	1.8129
H5	1.0986	2.1128	2.6254	1.8129		1.8091
H6	1.0986	2.1128	2.6254	1.8129	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.394	O2	C1	H4	104.938
O2	C1	H5	109.163	O2	C1	H6	109.163
H4	C1	H5	111.263	H4	C1	H6	111.263
H5	C1	H6	110.850

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

using model chemistry: B1B95/CEP-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	-0.373
2	O	-0.087
3	O	-0.153
4	H	0.207
5	H	0.203
6	H	0.203

	x	y	z	Total
	2.912	-1.632	0.000	3.338
CHELPG
AIM
ESP

	x	y	z
x	4.141	0.162	0.000
y	0.162	2.139	0.000
z	0.000	0.000	1.897

<r²>	37.370
(<r²>)^1/2	6.113

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

using model chemistry: B1B95/CEP-31G

States and conformations

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