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

All data (experiment and calculated) in the CCCBDB for CF₃Br (Bromotrifluoromethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		188
	Energy 298.15K		7
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		185
	HOMO-LUMO Energies		185
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	185
	Internal Coordinates	x	185	x
	Products of moments of inertia		181
	Rotational Constants	x	185	x
	Point Group		186
Vibrations	Vibrational Frequencies	x	185	x
	Vibrational Intensities	x	185	x
	Zero-point energies	x	185	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states		0
Electrostatics	Atom charges		123
	Dipole	x	123	x
	Quadrupole		123
	Polarizability		124
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		0
	Conformations		1