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	hartrees
Energy at 0K	-190.101213
Energy at 298.15K	-190.104870
HF Energy	-189.926723
Nuclear repulsion energy	74.915994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3191	9.71
2	A'	3078	3078	14.97
3	A'	1503	1503	9.81
4	A'	1463	1463	1.36
5	A'	1235	1235	11.96
6	A'	1179	1179	1.02
7	A'	938	938	15.29
8	A'	499	499	6.54
9	A"	3176	3176	14.82
10	A"	1488	1488	9.52
11	A"	1147	1147	0.88
12	A"	146	146	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.999	-0.477	0.000
O2	0.000	0.568	0.000
O3	-1.213	0.056	0.000
H4	1.958	0.038	0.000
H5	0.877	-1.083	0.896
H6	0.877	-1.083	-0.896

	C1	O2	O3	H4	H5	H6
C1		1.4456	2.2756	1.0881	1.0889	1.0889
O2	1.4456		1.3170	2.0283	2.0734	2.0734
O3	2.2756	1.3170		3.1711	2.5435	2.5435
H4	1.0881	2.0283	3.1711		1.7968	1.7968
H5	1.0889	2.0734	2.5435	1.7968		1.7918
H6	1.0889	2.0734	2.5435	1.7968	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	110.829	O2	C1	H4	105.487
O2	C1	H5	108.971	O2	C1	H6	108.971
H4	C1	H5	111.253	H4	C1	H6	111.253
H5	C1	H6	110.726

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

using model chemistry: B2PLYP/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	-0.058
2	O	-0.181
3	O	-0.125
4	H	0.119
5	H	0.122
6	H	0.122

	x	y	z
x	4.240	0.039	0.000
y	0.039	2.483	0.000
z	0.000	0.000	2.289

<r²>	41.935
(<r²>)^1/2	6.476

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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