I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH₃ (Methyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		304
	Energy 298.15K		294
	Atomization Enthalpy 298.15K	x	291	x
	Atomization Enthalpy 0K	x	295	x
	Entropy (298.15K)	x	249	x
	Entropy at any temperature		249
	Integrated Heat Capacity	x	249	x
	Heat Capacity (Cp)	x	249	x
	Nuclear Repulsion Energy		255
	HOMO-LUMO Energies		250
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	209
	Internal Coordinates	x	209	x
	Products of moments of inertia	x	229	x
	Rotational Constants	x	233	x
	Point Group		234
Vibrations	Vibrational Frequencies	x	234	x
	Vibrational Intensities		209
	Zero-point energies	x	234	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole	x	158	x
	Quadrupole		159
	Polarizability		139
Other results	Spin		141
	Number of basis functions		32
	Diagnostics		6
	Conformations		1