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 H₂O₂ (Hydrogen peroxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		1293
	Energy 298.15K		777
	Atomization Enthalpy 298.15K	x	49	x
	Atomization Enthalpy 0K	x	50	x
	Entropy (298.15K)	x	20	x
	Entropy at any temperature		20
	Integrated Heat Capacity	x	20	x
	Heat Capacity (Cp)	x	18	x
	Nuclear Repulsion Energy		1275
	HOMO-LUMO Energies		1095
	Barriers to Internal Rotation	x	921	x
Geometries	Cartesians	x	1167
	Internal Coordinates	x	1167	x
	Products of moments of inertia	x	1243	x
	Rotational Constants	x	1261	x
	Point Group		1292
Vibrations	Vibrational Frequencies	fun.	1256	x
	Vibrational Intensities		1707
	Zero-point energies	x	1256	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		421
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		700
	Dipole	x	915	x
	Quadrupole		803
	Polarizability		828
Other results	Spin		1
	Number of basis functions		76
	Conformations		2	x