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

All data (experiment and calculated) in the CCCBDB for C₄N₂ (2-Butynedinitrile)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		192
	Energy 298.15K		182
	Atomization Enthalpy 298.15K	x	178	x
	Atomization Enthalpy 0K	x	176	x
	Entropy (298.15K)	x	166	x
	Entropy at any temperature		166
	Integrated Heat Capacity	x	165	x
	Heat Capacity (Cp)	x	165	x
	Nuclear Repulsion Energy		175
	HOMO-LUMO Energies		164
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	145
	Internal Coordinates	x	145	x
	Products of moments of inertia		165
	Rotational Constants		169
	Point Group		172
Vibrations	Vibrational Frequencies	x	169	x
	Vibrational Intensities		166
	Zero-point energies	x	169	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		146
	Dipole		146
	Quadrupole		144
	Polarizability		126
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		4
	Conformations		1