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 CH₃OO (methylperoxy radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		296
	Energy 298.15K		276
	Atomization Enthalpy 298.15K		42
	Atomization Enthalpy 0K		45
	Entropy (298.15K)		20
	Entropy at any temperature		20
	Integrated Heat Capacity		20
	Heat Capacity (Cp)		20
	Nuclear Repulsion Energy		271
	HOMO-LUMO Energies		262
	Barriers to Internal Rotation		450
Geometries	Cartesians		256
	Internal Coordinates		255
	Products of moments of inertia		258
	Rotational Constants		268
	Point Group		275
Vibrations	Vibrational Frequencies	fun.	263	x
	Vibrational Intensities		435
	Zero-point energies		263
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		162
	Dipole		181
	Quadrupole		175
	Polarizability		200
Other results	Spin		271
	Number of basis functions		84
	Conformations		1