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

All data (experiment and calculated) in the CCCBDB for C₆H₁₀ (3-Hexyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		160
	Energy 298.15K		145
	Atomization Enthalpy 298.15K	x	142	x
	Atomization Enthalpy 0K		148
	Entropy (298.15K)		140
	Entropy at any temperature		140
	Integrated Heat Capacity		139
	Heat Capacity (Cp)	x	139	x
	Nuclear Repulsion Energy		157
	HOMO-LUMO Energies		150
	Barriers to Internal Rotation		1
Geometries	Cartesians		137
	Internal Coordinates		0
	Products of moments of inertia	x	149	x
	Rotational Constants	x	153	x
	Point Group		155
Vibrations	Vibrational Frequencies		152
	Vibrational Intensities		151
	Zero-point energies		152
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		139
	Dipole		137
	Quadrupole		132
	Polarizability		118
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		3
	Conformations		1