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

All data (experiment and calculated) in the CCCBDB for HCCCN (Cyanoacetylene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		216
	Energy 298.15K		206
	Atomization Enthalpy 298.15K	x	189	x
	Atomization Enthalpy 0K		187
	Entropy (298.15K)		171
	Entropy at any temperature		171
	Integrated Heat Capacity		171
	Heat Capacity (Cp)		171
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		190
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	181
	Internal Coordinates	x	181	x
	Products of moments of inertia	x	186	x
	Rotational Constants	x	192	x
	Point Group		193
Vibrations	Vibrational Frequencies	x	192	x
	Vibrational Intensities		190
	Zero-point energies		192
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		188
	Dipole		117
	Quadrupole		117
	Polarizability		117
Other results	Spin		11
	Number of basis functions		32
	Diagnostics		5
	Conformations		1