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	hartrees
Energy at 0K	-189.244820
Energy at 298.15K	-189.248647
Nuclear repulsion energy	76.180616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	2842	26.69
2	A'	3217	2752	33.31
3	A'	1641	1404	10.62
4	A'	1606	1374	1.77
5	A'	1351	1156	12.45
6	A'	1290	1103	59.44
7	A'	1067	913	33.44
8	A'	540	462	4.31
9	A"	3296	2820	47.62
10	A"	1621	1387	6.43
11	A"	1287	1101	3.21
12	A"	198	169	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.464	0.000
O2	0.000	0.555	0.000
O3	-1.194	0.056	0.000
H4	1.929	0.045	0.000
H5	0.879	-1.074	0.888
H6	0.879	-1.074	-0.888

	C1	O2	O3	H4	H5	H6
C1		1.4128	2.2341	1.0792	1.0812	1.0812
O2	1.4128		1.2945	1.9955	2.0524	2.0524
O3	2.2341	1.2945		3.1238	2.5222	2.5222
H4	1.0792	1.9955	3.1238		1.7733	1.7733
H5	1.0812	2.0524	2.5222	1.7733		1.7750
H6	1.0812	2.0524	2.5222	1.7733	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.146	O2	C1	H4	105.631
O2	C1	H5	110.054	O2	C1	H6	110.054
H4	C1	H5	110.333	H4	C1	H6	110.333
H5	C1	H6	110.340

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

using model chemistry: ROHF/6-311G*

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	-0.352
2	O	-0.235
3	O	-0.067
4	H	0.221
5	H	0.216
6	H	0.216

	x	y	z	Total
	1.967	-1.372	0.000	2.398
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/6-311G*

States and conformations

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