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

All data (experiment and calculated) in the CCCBDB for ND₃ (Ammonia-d3)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		292
	Energy 298.15K		244
	Atomization Enthalpy 298.15K	x	242	x
	Atomization Enthalpy 0K	x	245	x
	Entropy (298.15K)	x	204	x
	Entropy at any temperature		204
	Integrated Heat Capacity	x	204	x
	Heat Capacity (Cp)	x	204	x
	Nuclear Repulsion Energy		250
	HOMO-LUMO Energies		246
	Barriers to Internal Rotation		0
Geometries	Cartesians		209
	Internal Coordinates		209
	Products of moments of inertia	x	227	x
	Rotational Constants	x	231	x
	Point Group		232
Vibrations	Vibrational Frequencies	x	230	x
	Vibrational Intensities		203
	Zero-point energies	x	230	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole		160
	Quadrupole		156
	Polarizability		148
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		6
	Conformations		1