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

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		274
	Energy 298.15K		43
	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		255
	HOMO-LUMO Energies		235
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	227
	Internal Coordinates	x	227	x
	Products of moments of inertia	x	235	x
	Rotational Constants	x	241	x
	Point Group		256
Vibrations	Vibrational Frequencies	x	241	x
	Vibrational Intensities		237
	Zero-point energies	x	241	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole		157
	Quadrupole		157
	Polarizability	x	157	x
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		6
	Conformations		1