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	hartrees
Energy at 0K	-189.205996
Energy at 298.15K	-189.209803
Nuclear repulsion energy	75.860412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	2842	19.02
2	A'	3214	2751	33.57
3	A'	1627	1393	11.11
4	A'	1595	1365	1.79
5	A'	1336	1143	11.26
6	A'	1276	1092	60.95
7	A'	1056	904	33.60
8	A'	533	456	3.95
9	A"	3301	2825	33.51
10	A"	1609	1377	6.50
11	A"	1271	1088	3.13
12	A"	192	164	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	-0.462	0.000
O2	0.000	0.558	0.000
O3	-1.201	0.049	0.000
H4	1.932	0.055	0.000
H5	0.886	-1.071	0.889
H6	0.886	-1.071	-0.889

	C1	O2	O3	H4	H5	H6
C1		1.4169	2.2434	1.0804	1.0819	1.0819
O2	1.4169		1.3039	1.9969	2.0561	2.0561
O3	2.2434	1.3039		3.1332	2.5296	2.5296
H4	1.0804	1.9969	3.1332		1.7755	1.7755
H5	1.0819	2.0561	2.5296	1.7755		1.7781
H6	1.0819	2.0561	2.5296	1.7755	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.013	O2	C1	H4	105.397
O2	C1	H5	110.012	O2	C1	H6	110.012
H4	C1	H5	110.392	H4	C1	H6	110.392
H5	C1	H6	110.519

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

using model chemistry: ROHF/6-31+G**

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	-0.136
2	O	-0.227
3	O	-0.060
4	H	0.144
5	H	0.140
6	H	0.140

	x	y	z	Total
	2.054	-1.401	0.000	2.486
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: ROHF/6-31+G**

States and conformations

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