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

All data (experiment and calculated) in the CCCBDB for DF (Hydrofluoric acid-d)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		343
	Energy 298.15K		100
	Atomization Enthalpy 298.15K	x	91	x
	Atomization Enthalpy 0K	x	90	x
	Entropy (298.15K)	x	50	x
	Entropy at any temperature		50
	Integrated Heat Capacity	x	50	x
	Heat Capacity (Cp)	x	50	x
	Nuclear Repulsion Energy		300
	HOMO-LUMO Energies		298
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	263
	Internal Coordinates	x	263	x
	Products of moments of inertia	x	272	x
	Rotational Constants	x	280	x
	Point Group		283
Vibrations	Vibrational Frequencies	x	277	x
	Vibrational Intensities		241
	Zero-point energies	x	277	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		174
	Dipole		157
	Quadrupole		150
	Polarizability		160
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		6
	Conformations		1