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	hartrees
Energy at 0K	-189.307382
Energy at 298.15K	-189.311017
Nuclear repulsion energy	75.527442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3046	5.38
2	A'	2972	2924	7.70
3	A'	1424	1401	13.61
4	A'	1386	1364	3.72
5	A'	1208	1188	4.54
6	A'	1145	1126	2.09
7	A'	931	916	4.65
8	A'	499	491	7.39
9	A"	3068	3018	7.19
10	A"	1409	1386	16.84
11	A"	1089	1071	0.01
12	A"	151	149	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.988	-0.465	0.000
O2	0.000	0.560	0.000
O3	-1.202	0.054	0.000
H4	1.960	0.048	0.000
H5	0.862	-1.083	0.902
H6	0.862	-1.083	-0.902

	C1	O2	O3	H4	H5	H6
C1		1.4236	2.2507	1.0984	1.1005	1.1005
O2	1.4236		1.3040	2.0253	2.0625	2.0625
O3	2.2507	1.3040		3.1614	2.5226	2.5226
H4	1.0984	2.0253	3.1614		1.8158	1.8158
H5	1.1005	2.0625	2.5226	1.8158		1.8038
H6	1.1005	2.0625	2.5226	1.8158	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.132	O2	C1	H4	106.124
O2	C1	H5	108.920	O2	C1	H6	108.920
H4	C1	H5	111.334	H4	C1	H6	111.334
H5	C1	H6	110.081

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

using model chemistry: LSDA/6-311G*

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	-0.535
2	O	-0.066
3	O	-0.179
4	H	0.253
5	H	0.264
6	H	0.264

	x	y	z	Total
	2.614	-1.105	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	4.268	-0.061	0.000
y	-0.061	2.588	0.000
z	0.000	0.000	2.399

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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