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

All data (experiment and calculated) in the CCCBDB for BrF₅ (bromine pentafluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		182
	Energy 298.15K		152
	Atomization Enthalpy 298.15K	x	145	x
	Atomization Enthalpy 0K	x	160	x
	Entropy (298.15K)	x	150	x
	Entropy at any temperature		150
	Integrated Heat Capacity	x	150	x
	Heat Capacity (Cp)	x	150	x
	Nuclear Repulsion Energy		181
	HOMO-LUMO Energies		173
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	173
	Internal Coordinates	x	173	x
	Products of moments of inertia		177
	Rotational Constants	x	180	x
	Point Group		182
Vibrations	Vibrational Frequencies	x	159	x
	Vibrational Intensities		158
	Zero-point energies	x	159	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		117
	Dipole	x	115	x
	Quadrupole		115
	Polarizability		116
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		5
	Conformations		1