I.B.3. (II.A.2.)

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		308
	Energy 298.15K		293
	Atomization Enthalpy 298.15K	x	280	x
	Atomization Enthalpy 0K	x	282	x
	Entropy (298.15K)	x	254	x
	Entropy at any temperature		254
	Integrated Heat Capacity	x	253	x
	Heat Capacity (Cp)	x	237	x
	Nuclear Repulsion Energy		263
	HOMO-LUMO Energies		221
	Barriers to Internal Rotation	x	24	x
Geometries	Cartesians	x	209
	Internal Coordinates	x	209	x
	Products of moments of inertia	x	221	x
	Rotational Constants	x	225	x
	Point Group		242
Vibrations	Vibrational Frequencies	x	234	x
	Vibrational Intensities		208
	Zero-point energies	x	234	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		172
	Dipole	x	161	x
	Quadrupole		156
	Polarizability		147
Other results	Spin		3
	Number of basis functions		33
	Diagnostics		6
	Conformations		1