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	hartrees
Energy at 0K	-189.263142
Energy at 298.15K	-189.266726
HF Energy	-189.263142
Nuclear repulsion energy	75.445043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3071	3.11
2	A'	2968	2936	7.56
3	A'	1377	1361	11.67
4	A'	1341	1327	1.35
5	A'	1207	1194	4.88
6	A'	1126	1114	1.45
7	A'	928	918	4.43
8	A'	492	487	7.86
9	A"	3073	3039	4.09
10	A"	1359	1344	14.54
11	A"	1051	1039	0.00
12	A"	129	128	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.985	-0.467	0.000
O2	0.000	0.563	0.000
O3	-1.200	0.055	0.000
H4	1.968	0.043	0.000
H5	0.858	-1.092	0.908
H6	0.858	-1.092	-0.908

	C1	O2	O3	H4	H5	H6
C1		1.4251	2.2463	1.1071	1.1096	1.1096
O2	1.4251		1.3026	2.0356	2.0734	2.0734
O3	2.2463	1.3026		3.1677	2.5247	2.5247
H4	1.1071	2.0356	3.1677		1.8287	1.8287
H5	1.1096	2.0734	2.5247	1.8287		1.8156
H6	1.1096	2.0734	2.5247	1.8287	1.8156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.796	O2	C1	H4	106.332
O2	C1	H5	109.142	O2	C1	H6	109.142
H4	C1	H5	111.170	H4	C1	H6	111.170
H5	C1	H6	109.793

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

using model chemistry: LSDA/cc-pVDZ

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	-0.057
2	O	-0.049
3	O	-0.175
4	H	0.088
5	H	0.096
6	H	0.096

	x	y	z	Total
	2.441	-1.005	0.000	2.639
CHELPG
AIM
ESP

	x	y	z
x	4.196	-0.082	0.000
y	-0.082	2.504	0.000
z	0.000	0.000	2.333

<r²>	41.430
(<r²>)^1/2	6.437

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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