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

All data (experiment and calculated) in the CCCBDB for C₂H₂ (Acetylene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		303
	Energy 298.15K		282
	Atomization Enthalpy 298.15K	x	276	x
	Atomization Enthalpy 0K	x	281	x
	Entropy (298.15K)	x	242	x
	Entropy at any temperature		242
	Integrated Heat Capacity	x	241	x
	Heat Capacity (Cp)	x	241	x
	Nuclear Repulsion Energy		256
	HOMO-LUMO Energies		226
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	213
	Internal Coordinates	x	213	x
	Products of moments of inertia	x	232	x
	Rotational Constants	x	236	x
	Point Group		238
Vibrations	Vibrational Frequencies	x	236	x
	Vibrational Intensities		206
	Zero-point energies	x	236	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		169
	Dipole	x	159	x
	Quadrupole	x	155	x
	Polarizability	x	144	x
Other results	Spin		4
	Number of basis functions		34
	Diagnostics		6
	Conformations		1