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	hartrees
Energy at 0K	-189.212413
Energy at 298.15K	-189.216221
Nuclear repulsion energy	75.940102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	2862	17.86
2	A'	3207	2761	28.40
3	A'	1599	1376	10.66
4	A'	1568	1350	2.15
5	A'	1321	1137	8.18
6	A'	1264	1088	64.04
7	A'	1054	907	30.23
8	A'	536	461	4.19
9	A"	3300	2840	35.58
10	A"	1580	1360	6.62
11	A"	1255	1080	2.71
12	A"	191	164	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	-0.463	0.000
O2	0.000	0.558	0.000
O3	-1.197	0.053	0.000
H4	1.938	0.049	0.000
H5	0.881	-1.078	0.894
H6	0.881	-1.078	-0.894

	C1	O2	O3	H4	H5	H6
C1		1.4146	2.2368	1.0870	1.0892	1.0892
O2	1.4146		1.2991	2.0037	2.0615	2.0615
O3	2.2368	1.2991		3.1352	2.5290	2.5290
H4	1.0870	2.0037	3.1352		1.7850	1.7850
H5	1.0892	2.0615	2.5290	1.7850		1.7874
H6	1.0892	2.0615	2.5290	1.7850	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.957	O2	C1	H4	105.697
O2	C1	H5	110.166	O2	C1	H6	110.166
H4	C1	H5	110.222	H4	C1	H6	110.222
H5	C1	H6	110.278

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

using model chemistry: ROHF/cc-pVDZ

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	0.176
2	O	-0.250
3	O	-0.064
4	H	0.050
5	H	0.044
6	H	0.044

	x	y	z	Total
	1.926	-1.340	0.000	2.346
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/cc-pVDZ

States and conformations

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