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

All data (experiment and calculated) in the CCCBDB for CHCCH₂CH₃ (1-Butyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		235
	Energy 298.15K		225
	Atomization Enthalpy 298.15K	x	218	x
	Atomization Enthalpy 0K	x	218	x
	Entropy (298.15K)	x	192	x
	Entropy at any temperature		192
	Integrated Heat Capacity	x	192	x
	Heat Capacity (Cp)	x	192	x
	Nuclear Repulsion Energy		195
	HOMO-LUMO Energies		189
	Barriers to Internal Rotation	x	9	x
Geometries	Cartesians		166
	Internal Coordinates	x	166	x
	Products of moments of inertia	x	183	x
	Rotational Constants	x	187	x
	Point Group		187
Vibrations	Vibrational Frequencies	x	186	x
	Vibrational Intensities		185
	Zero-point energies		186
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		157
	Dipole	x	155	x
	Quadrupole		151
	Polarizability		134
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1