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	hartrees
Energy at 0K	-190.127520
Energy at 298.15K	-190.122690
HF Energy	-190.230855
Nuclear repulsion energy	74.935654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3048	9.99
2	A'	3051	2944	14.04
3	A'	1482	1431	7.23
4	A'	1443	1392	1.09
5	A'	1227	1184	10.29
6	A'	1168	1127	0.82
7	A'	923	890	12.15
8	A'	494	477	6.59
9	A"	3145	3035	13.56
10	A"	1470	1419	6.82
11	A"	1129	1090	0.60
12	A"	128	123	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.997	-0.479	0.000
O2	0.000	0.568	0.000
O3	-1.212	0.060	0.000
H4	1.962	0.032	0.000
H5	0.877	-1.090	0.897
H6	0.877	-1.090	-0.897

	C1	O2	O3	H4	H5	H6
C1		1.4451	2.2738	1.0914	1.0921	1.0921
O2	1.4451		1.3142	2.0336	2.0788	2.0788
O3	2.2738	1.3142		3.1740	2.5480	2.5480
H4	1.0914	2.0336	3.1740		1.7996	1.7996
H5	1.0921	2.0788	2.5480	1.7996		1.7943
H6	1.0921	2.0788	2.5480	1.7996	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.822	O2	C1	H4	106.371
O2	C1	H5	109.601	O2	C1	H6	109.601
H4	C1	H5	110.544	H4	C1	H6	110.544
H5	C1	H6	110.106

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

using model chemistry: G4

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.205
2	O	-0.044
3	O	-0.196
4	H	0.144
5	H	0.150
6	H	0.150

	x	y	z	Total
	2.343	-1.074	0.000	2.578
CHELPG
AIM
ESP

<r²>	41.789
(<r²>)^1/2	6.464

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

using model chemistry: G4

States and conformations

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