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

All data (experiment and calculated) in the CCCBDB for D₂ (Deuterium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		293
	Energy 298.15K		66
	Atomization Enthalpy 298.15K	x	20	x
	Atomization Enthalpy 0K	x	23	x
	Entropy (298.15K)	x	33	x
	Entropy at any temperature		33
	Integrated Heat Capacity	x	33	x
	Heat Capacity (Cp)	x	33	x
	Nuclear Repulsion Energy		249
	HOMO-LUMO Energies		272
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	226
	Internal Coordinates	x	226	x
	Products of moments of inertia	x	239	x
	Rotational Constants	x	244	x
	Point Group		252
Vibrations	Vibrational Frequencies	x	243	x
	Vibrational Intensities		242
	Zero-point energies	x	243	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		172
	Dipole	x	155	x
	Quadrupole		151
	Polarizability	x	159	x
Other results	Spin		0
	Number of basis functions		30
	Diagnostics		6
	Conformations		1