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

All data (experiment and calculated) in the CCCBDB for HCN (Hydrogen cyanide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		312
	Energy 298.15K		300
	Atomization Enthalpy 298.15K	x	288	x
	Atomization Enthalpy 0K	x	290	x
	Entropy (298.15K)	x	259	x
	Entropy at any temperature		259
	Integrated Heat Capacity	x	259	x
	Heat Capacity (Cp)	x	259	x
	Nuclear Repulsion Energy		249
	HOMO-LUMO Energies		241
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	206
	Internal Coordinates	x	206	x
	Products of moments of inertia	x	244	x
	Rotational Constants	x	248	x
	Point Group		269
Vibrations	Vibrational Frequencies	x	248	x
	Vibrational Intensities	x	205	x
	Zero-point energies	x	248	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		167
	Dipole	x	156	x
	Quadrupole		150
	Polarizability		141
Other results	Spin		7
	Number of basis functions		33
	Diagnostics		6
	Conformations		1