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	hartrees
Energy at 0K	-189.275668
Energy at 298.15K	-189.279468
HF Energy	-189.275668
Nuclear repulsion energy	76.334724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	2984	17.86
2	A'	3189	2898	32.09
3	A'	1620	1472	12.50
4	A'	1592	1446	0.80
5	A'	1342	1219	25.99
6	A'	1294	1176	57.16
7	A'	1062	965	31.31
8	A'	539	490	4.95
9	A"	3268	2969	29.38
10	A"	1604	1457	8.11
11	A"	1269	1153	2.42
12	A"	179	163	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.976	-0.470	0.000
O2	0.000	0.552	0.000
O3	-1.192	0.066	0.000
H4	1.930	0.035	0.000
H5	0.875	-1.078	0.887
H6	0.875	-1.078	-0.887

	C1	O2	O3	H4	H5	H6
C1		1.4130	2.2328	1.0791	1.0805	1.0805
O2	1.4130		1.2873	1.9980	2.0517	2.0517
O3	2.2328	1.2873		3.1218	2.5229	2.5229
H4	1.0791	1.9980	3.1218		1.7718	1.7718
H5	1.0805	2.0517	2.5229	1.7718		1.7743
H6	1.0805	2.0517	2.5229	1.7718	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.479	O2	C1	H4	105.809
O2	C1	H5	110.023	O2	C1	H6	110.023
H4	C1	H5	110.255	H4	C1	H6	110.255
H5	C1	H6	110.383

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.203
2	O	-0.318
3	O	-0.253
4	H	0.120
5	H	0.124
6	H	0.124

	x	y	z	Total
	2.037	-1.266	0.000	2.398
CHELPG
AIM
ESP

	x	y	z
x	4.168	-0.041	0.000
y	-0.041	2.935	0.000
z	0.000	0.000	2.759

<r²>	40.929
(<r²>)^1/2	6.398

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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