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 HD (Deuterium hydride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		316
	Energy 298.15K		48
	Atomization Enthalpy 298.15K	x	33	x
	Atomization Enthalpy 0K	x	33	x
	Entropy (298.15K)	x	5	x
	Entropy at any temperature		5
	Integrated Heat Capacity	x	5	x
	Heat Capacity (Cp)	x	5	x
	Nuclear Repulsion Energy		291
	HOMO-LUMO Energies		275
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	266
	Internal Coordinates	x	265	x
	Products of moments of inertia	x	274	x
	Rotational Constants	x	278	x
	Point Group		295
Vibrations	Vibrational Frequencies	fun. har.	11	x
	Vibrational Intensities		11
	Zero-point energies	x	11	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		192
	Dipole		195
	Quadrupole		190
	Polarizability	x	193	x
Other results	Spin		0
	Number of basis functions		8
	Conformations		1