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	hartrees
Energy at 0K	-189.258528
Energy at 298.15K	-189.262117
HF Energy	-189.258528
Nuclear repulsion energy	75.357459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3053	4.56
2	A'	2985	2929	7.52
3	A'	1421	1394	10.35
4	A'	1376	1350	1.56
5	A'	1228	1205	3.53
6	A'	1141	1120	0.96
7	A'	933	916	4.70
8	A'	491	482	7.84
9	A"	3085	3028	5.48
10	A"	1406	1379	12.32
11	A"	1075	1054	0.01
12	A"	128	126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.988	-0.465	0.000
O2	0.000	0.565	0.000
O3	-1.203	0.050	0.000
H4	1.964	0.042	0.000
H5	0.864	-1.087	0.902
H6	0.864	-1.087	-0.902

	C1	O2	O3	H4	H5	H6
C1		1.4274	2.2505	1.1003	1.1023	1.1023
O2	1.4274		1.3080	2.0326	2.0706	2.0706
O3	2.2505	1.3080		3.1669	2.5252	2.5252
H4	1.1003	2.0326	3.1669		1.8164	1.8164
H5	1.1023	2.0706	2.5252	1.8164		1.8040
H6	1.1023	2.0706	2.5252	1.8164	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.642	O2	C1	H4	106.331
O2	C1	H5	109.195	O2	C1	H6	109.195
H4	C1	H5	111.101	H4	C1	H6	111.101
H5	C1	H6	109.829

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

using model chemistry: LSDA/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	-0.221
2	O	-0.108
3	O	-0.195
4	H	0.166
5	H	0.179
6	H	0.179

	x	y	z	Total
	2.534	-1.091	0.000	2.759
CHELPG
AIM
ESP

	x	y	z
x	4.123	-0.052	0.000
y	-0.052	2.479	0.000
z	0.000	0.000	2.340

<r²>	41.436
(<r²>)^1/2	6.437

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

using model chemistry: LSDA/6-31G**

States and conformations

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