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

All data (experiment and calculated) in the CCCBDB for CH₃CCCH₃ (2-Butyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		232
	Energy 298.15K		221
	Atomization Enthalpy 298.15K	x	219	x
	Atomization Enthalpy 0K	x	220	x
	Entropy (298.15K)	x	179	x
	Entropy at any temperature		179
	Integrated Heat Capacity	x	178	x
	Heat Capacity (Cp)	x	178	x
	Nuclear Repulsion Energy		184
	HOMO-LUMO Energies		183
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	160
	Internal Coordinates	x	160	x
	Products of moments of inertia	x	176	x
	Rotational Constants	x	180	x
	Point Group		179
Vibrations	Vibrational Frequencies	x	174	x
	Vibrational Intensities		173
	Zero-point energies		174
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		154
	Dipole	x	149	x
	Quadrupole		144
	Polarizability		128
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		4
	Conformations		1