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 cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		305
	Energy 298.15K		39
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		313
	HOMO-LUMO Energies		316
	Barriers to Internal Rotation		0
Geometries	Cartesians		318
	Internal Coordinates		316
	Products of moments of inertia		306
	Rotational Constants		316
	Point Group		321
Vibrations	Vibrational Frequencies		313
	Vibrational Intensities		290
	Zero-point energies		313
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		182
	Dipole		207
	Quadrupole		202
	Polarizability		194
Other results	Spin		0
	Number of basis functions		84
	Conformations		2	x