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

All data (experiment and calculated) in the CCCBDB for HN₃ (hydrogen azide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		280
	Energy 298.15K		264
	Atomization Enthalpy 298.15K	x	235	x
	Atomization Enthalpy 0K	x	237	x
	Entropy (298.15K)	x	223	x
	Entropy at any temperature		223
	Integrated Heat Capacity	x	223	x
	Heat Capacity (Cp)	x	223	x
	Nuclear Repulsion Energy		249
	HOMO-LUMO Energies		232
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	237
	Internal Coordinates	x	237	x
	Products of moments of inertia	x	243	x
	Rotational Constants	x	249	x
	Point Group		251
Vibrations	Vibrational Frequencies	x	251	x
	Vibrational Intensities		232
	Zero-point energies	x	251	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		143
	Dipole		142
	Quadrupole		139
	Polarizability		143
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		5
	Conformations		1