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	hartrees
Energy at 0K	-189.274589
Energy at 298.15K	-189.278397
Nuclear repulsion energy	76.124193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3283	18.92
2	A'	3187	3187	33.26
3	A'	1620	1620	11.48
4	A'	1590	1590	1.07
5	A'	1336	1336	11.27
6	A'	1274	1274	61.20
7	A'	1057	1057	30.07
8	A'	533	533	4.35
9	A"	3263	3263	32.39
10	A"	1602	1602	7.75
11	A"	1269	1269	2.71
12	A"	187	187	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	-0.464	0.000
O2	0.000	0.555	0.000
O3	-1.196	0.055	0.000
H4	1.931	0.044	0.000
H5	0.881	-1.073	0.887
H6	0.881	-1.073	-0.887

	C1	O2	O3	H4	H5	H6
C1		1.4133	2.2360	1.0791	1.0807	1.0807
O2	1.4133		1.2962	1.9973	2.0534	2.0534
O3	2.2360	1.2962		3.1267	2.5250	2.5250
H4	1.0791	1.9973	3.1267		1.7714	1.7714
H5	1.0807	2.0534	2.5250	1.7714		1.7742
H6	1.0807	2.0534	2.5250	1.7714	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.154	O2	C1	H4	105.737
O2	C1	H5	110.126	O2	C1	H6	110.126
H4	C1	H5	110.207	H4	C1	H6	110.207
H5	C1	H6	110.346

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-0.628
2	O	-0.220
3	O	-0.175
4	H	0.372
5	H	0.325
6	H	0.325

	x	y	z	Total
	1.927	-1.248	0.000	2.296
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/aug-cc-pVTZ

States and conformations

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