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	hartrees
Energy at 0K	-39.787682
Energy at 298.15K	-39.788867
HF Energy	-39.787682
Nuclear repulsion energy	9.612356

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'	3048	3027	0.00	143.94	0.09	0.17
2	A₂"	517	513	74.29	0.00	0.75	0.86
3	E'	3226	3204	4.91	32.42	0.75	0.86
3	E'	3226	3204	4.91	32.42	0.75	0.86
4	E'	1356	1347	3.49	1.24	0.75	0.86
4	E'	1356	1347	3.49	1.24	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.000
H2	0.000	1.086
H3	0.941	-0.543
H4	-0.941	-0.543

	C1	H2	H3	H4
C1		1.0863	1.0863	1.0863
H2	1.0863		1.8815	1.8815
H3	1.0863	1.8815		1.8815
H4	1.0863	1.8815	1.8815

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/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	-0.368
2	H	0.123
3	H	0.123
4	H	0.123

<r²>	8.438
(<r²>)^1/2	2.905

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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