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

All data (experiment and calculated) in the CCCBDB for C₂F₆ (hexafluoroethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		219
	Energy 298.15K		209
	Atomization Enthalpy 298.15K	x	206	x
	Atomization Enthalpy 0K	x	206	x
	Entropy (298.15K)	x	194	x
	Entropy at any temperature		194
	Integrated Heat Capacity	x	194	x
	Heat Capacity (Cp)		194
	Nuclear Repulsion Energy		202
	HOMO-LUMO Energies		178
	Barriers to Internal Rotation	x	10	x
Geometries	Cartesians	x	169
	Internal Coordinates	x	169	x
	Products of moments of inertia	x	182	x
	Rotational Constants	x	186	x
	Point Group		205
Vibrations	Vibrational Frequencies	x	186	x
	Vibrational Intensities		184
	Zero-point energies	x	186	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		171
	Dipole	x	166	x
	Quadrupole		167
	Polarizability		169
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		4
	Conformations		1