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	hartrees
Energy at 0K	-39.775201
Energy at 298.15K	-39.776407
HF Energy	-39.775201
Nuclear repulsion energy	9.536924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3043	3025	0.00	170.36	0.06	0.12
2	A₂"	551	547	75.00	0.00	0.75	0.86
3	E'	3237	3217	3.88	29.86	0.75	0.86
3	E'	3237	3217	3.88	29.85	0.75	0.86
4	E'	1333	1325	3.08	0.67	0.75	0.86
4	E'	1333	1325	3.08	0.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.000
H2	0.000	1.095
H3	0.948	-0.547
H4	-0.948	-0.547

	C1	H2	H3	H4
C1		1.0949	1.0949	1.0949
H2	1.0949		1.8964	1.8964
H3	1.0949	1.8964		1.8964
H4	1.0949	1.8964	1.8964

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	H3	120.000		H2	C1	H4	120.000
H3	C1	H4	120.000

All results from a given calculation for CH₃ (Methyl radical)

using model chemistry: PBEPBE/aug-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	0.556
2	H	-0.185
3	H	-0.185
4	H	-0.185

<r²>	8.609
(<r²>)^1/2	2.934

All results from a given calculation for CH3 (Methyl radical)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃ (Methyl radical)