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

All data (experiment and calculated) in the CCCBDB for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		207
	Energy 298.15K		196
	Atomization Enthalpy 298.15K	x	191	x
	Atomization Enthalpy 0K	x	192	x
	Entropy (298.15K)	x	182	x
	Entropy at any temperature		182
	Integrated Heat Capacity	x	182	x
	Heat Capacity (Cp)	x	182	x
	Nuclear Repulsion Energy		181
	HOMO-LUMO Energies		174
	Barriers to Internal Rotation		12
Geometries	Cartesians		164
	Internal Coordinates		164
	Products of moments of inertia	x	169	x
	Rotational Constants	x	173	x
	Point Group		172
Vibrations	Vibrational Frequencies		172
	Vibrational Intensities		171
	Zero-point energies		172
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		146
	Dipole		146
	Quadrupole		141
	Polarizability		127
Other results	Spin		0
	Number of basis functions		26
	Diagnostics		5
	Conformations		1