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 C₂H₂O₂ (Ethanedial)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		676
	Energy 298.15K		61
	Atomization Enthalpy 298.15K	x	40	x
	Atomization Enthalpy 0K	x	40	x
	Entropy (298.15K)	x	17	x
	Entropy at any temperature		17
	Integrated Heat Capacity	x	17	x
	Heat Capacity (Cp)	x	17	x
	Nuclear Repulsion Energy		648
	HOMO-LUMO Energies		570
	Barriers to Internal Rotation	x	573	x
Geometries	Cartesians	x	622
	Internal Coordinates	x	622	x
	Products of moments of inertia	x	622	x
	Rotational Constants	x	632	x
	Point Group		649
Vibrations	Vibrational Frequencies	fun.	620	x
	Vibrational Intensities		767
	Zero-point energies	x	620	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		397
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		405
	Dipole	x	529	x
	Quadrupole		438
	Polarizability		433
Other results	Spin		1
	Number of basis functions		39
	Conformations		2	x