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	hartrees
Energy at 0K	-190.124070
Energy at 298.15K	-190.127626
HF Energy	-190.124070
Nuclear repulsion energy	74.068017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3071	11.26
2	A'	3007	2955	15.63
3	A'	1454	1429	8.99
4	A'	1405	1381	1.80
5	A'	1175	1155	4.48
6	A'	1093	1074	2.31
7	A'	850	836	6.61
8	A'	477	468	5.68
9	A"	3113	3060	13.10
10	A"	1443	1418	9.50
11	A"	1089	1071	0.42
12	A"	130	128	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.014	-0.486	0.000
O2	0.000	0.571	0.000
O3	-1.230	0.062	0.000
H4	1.975	0.040	0.000
H5	0.889	-1.094	0.903
H6	0.889	-1.094	-0.903

	C1	O2	O3	H4	H5	H6
C1		1.4653	2.3099	1.0952	1.0957	1.0957
O2	1.4653		1.3312	2.0447	2.0929	2.0929
O3	2.3099	1.3312		3.2044	2.5772	2.5772
H4	1.0952	2.0447	3.2044		1.8110	1.8110
H5	1.0957	2.0929	2.5772	1.8110		1.8062
H6	1.0957	2.0929	2.5772	1.8110	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	113.014	O2	C1	H4	106.159
O2	C1	H5	109.445	O2	C1	H6	109.445
H4	C1	H5	110.696	H4	C1	H6	110.696
H5	C1	H6	110.305

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

using model chemistry: B97D3/6-31+G**

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	-0.287
2	O	-0.033
3	O	-0.204
4	H	0.168
5	H	0.178
6	H	0.178

	x	y	z	Total
	2.737	-1.204	0.000	2.990
CHELPG
AIM
ESP

	x	y	z
x	4.930	-0.107	0.000
y	-0.107	3.144	0.000
z	0.000	0.000	2.755

<r²>	42.936
(<r²>)^1/2	6.553

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

using model chemistry: B97D3/6-31+G**

States and conformations

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