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 CH₃OOH (Methyl peroxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		248
	Energy 298.15K		236
	Atomization Enthalpy 298.15K	x	176	x
	Atomization Enthalpy 0K		176
	Entropy (298.15K)		149
	Entropy at any temperature		149
	Integrated Heat Capacity		149
	Heat Capacity (Cp)	x	149	x
	Nuclear Repulsion Energy		214
	HOMO-LUMO Energies		217
	Barriers to Internal Rotation		700
Geometries	Cartesians		201
	Internal Coordinates		200
	Products of moments of inertia		216
	Rotational Constants		220
	Point Group		219
Vibrations	Vibrational Frequencies		215
	Vibrational Intensities		225
	Zero-point energies		215
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		202
	Dipole		164
	Quadrupole		157
	Polarizability		166
Other results	Spin		0
	Number of basis functions		6
	Conformations		1