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

All data (experiment and calculated) in the CCCBDB for D (Deuterium atom)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		231
	Energy 298.15K		227
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	220	x
	Entropy at any temperature		220
	Integrated Heat Capacity	x	220	x
	Heat Capacity (Cp)	x	220	x
	Nuclear Repulsion Energy		38
	HOMO-LUMO Energies		4
	Barriers to Internal Rotation		0
Geometries	Cartesians		1
	Internal Coordinates		0
	Products of moments of inertia		0
	Rotational Constants		0
	Point Group		60
Vibrations	Vibrational Frequencies		0
	Vibrational Intensities		0
	Zero-point energies	x	0	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		51
	Dipole	x	51	x
	Quadrupole		50
	Polarizability		2
Other results	Spin		55
	Number of basis functions		8
	Diagnostics		2
	Conformations		1