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

All data (experiment and calculated) in the CCCBDB for CH₃CCH (propyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		259
	Energy 298.15K		246
	Atomization Enthalpy 298.15K	x	240	x
	Atomization Enthalpy 0K	x	241	x
	Entropy (298.15K)	x	207	x
	Entropy at any temperature		207
	Integrated Heat Capacity		206
	Heat Capacity (Cp)	x	206	x
	Nuclear Repulsion Energy		214
	HOMO-LUMO Energies		206
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	174
	Internal Coordinates	x	174	x
	Products of moments of inertia	x	191	x
	Rotational Constants	x	195	x
	Point Group		196
Vibrations	Vibrational Frequencies	x	194	x
	Vibrational Intensities		188
	Zero-point energies	x	194	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		169
	Dipole	x	158	x
	Quadrupole	x	152	x
	Polarizability		138
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		5
	Conformations		1