Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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		717
	Energy 298.15K		675
	Atomization Enthalpy 298.15K	x	70	x
	Atomization Enthalpy 0K	x	73	x
	Entropy (298.15K)	x	35	x
	Entropy at any temperature		35
	Integrated Heat Capacity	x	35	x
	Heat Capacity (Cp)	x	35	x
	Nuclear Repulsion Energy		694
	HOMO-LUMO Energies		592
	Barriers to Internal Rotation		882
Geometries	Cartesians	x	649
	Internal Coordinates	x	649	x
	Products of moments of inertia	x	660	x
	Rotational Constants	x	668	x
	Point Group		679
Vibrations	Vibrational Frequencies	fun.	660	x
	Vibrational Intensities		1049
	Zero-point energies	x	660	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		417
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		420
	Dipole	x	469	x
	Quadrupole		431
	Polarizability		460
Other results	Spin		689
	Number of basis functions		104
	Conformations		1