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

All data (experiment and calculated) in the CCCBDB for NH₃ (Ammonia)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		354
	Energy 298.15K		318
	Atomization Enthalpy 298.15K	x	299	x
	Atomization Enthalpy 0K	x	304	x
	Entropy (298.15K)	x	271	x
	Entropy at any temperature		271
	Integrated Heat Capacity	x	271	x
	Heat Capacity (Cp)	x	271	x
	Nuclear Repulsion Energy		285
	HOMO-LUMO Energies		267
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	246
	Internal Coordinates	x	246	x
	Products of moments of inertia	x	260	x
	Rotational Constants	x	264	x
	Point Group		265
Vibrations	Vibrational Frequencies	x	264	x
	Vibrational Intensities	x	224	x
	Zero-point energies	x	264	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		180
	Dipole	x	180	x
	Quadrupole	x	165	x
	Polarizability	x	156	x
Other results	Spin		6
	Number of basis functions		34
	Diagnostics		6
	Conformations		1