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	hartrees
Energy at 0K	-190.025114
Energy at 298.15K	-190.028666
HF Energy	-190.025114
Nuclear repulsion energy	74.434455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3065	8.86
2	A'	2981	2950	11.63
3	A'	1427	1413	6.55
4	A'	1379	1364	1.16
5	A'	1175	1162	3.99
6	A'	1115	1104	0.88
7	A'	867	858	4.26
8	A'	476	471	6.41
9	A"	3082	3050	10.87
10	A"	1415	1400	7.56
11	A"	1074	1063	0.18
12	A"	125	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.003	-0.481	0.000
O2	0.000	0.573	0.000
O3	-1.219	0.058	0.000
H4	1.976	0.031	0.000
H5	0.877	-1.097	0.903
H6	0.877	-1.097	-0.903

	C1	O2	O3	H4	H5	H6
C1		1.4557	2.2864	1.0997	1.1003	1.1003
O2	1.4557		1.3233	2.0493	2.0918	2.0918
O3	2.2864	1.3233		3.1950	2.5581	2.5581
H4	1.0997	2.0493	3.1950		1.8153	1.8153
H5	1.1003	2.0918	2.5581	1.8153		1.8070
H6	1.1003	2.0918	2.5581	1.8153	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.636	O2	C1	H4	105.790
O2	C1	H5	109.057	O2	C1	H6	109.057
H4	C1	H5	111.202	H4	C1	H6	111.202
H5	C1	H6	110.391

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.247
2	O	-0.024
3	O	-0.200
4	H	0.152
5	H	0.160
6	H	0.160

	x	y	z	Total
	2.347	-1.006	0.000	2.553
CHELPG
AIM
ESP

	x	y	z
x	4.364	-0.109	0.000
y	-0.109	2.716	0.000
z	0.000	0.000	2.544

<r²>	42.183
(<r²>)^1/2	6.495

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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