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 CH₂O₂ (Dioxirane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		289
	Energy 298.15K		269
	Atomization Enthalpy 298.15K		168
	Atomization Enthalpy 0K		170
	Entropy (298.15K)		176
	Entropy at any temperature		176
	Integrated Heat Capacity		176
	Heat Capacity (Cp)	x	176	x
	Nuclear Repulsion Energy		275
	HOMO-LUMO Energies		276
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	266
	Internal Coordinates	x	266	x
	Products of moments of inertia	x	275	x
	Rotational Constants	x	279	x
	Point Group		280
Vibrations	Vibrational Frequencies		274
	Vibrational Intensities		297
	Zero-point energies		274
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		180
	Dipole	x	204	x
	Quadrupole		190
	Polarizability		189
Other results	Spin		0
	Number of basis functions		9
	Conformations		1