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

All data (experiment and calculated) in the CCCBDB for BrCN (Cyanogen bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		216
	Energy 298.15K		204
	Atomization Enthalpy 298.15K	x	194	x
	Atomization Enthalpy 0K	x	192	x
	Entropy (298.15K)	x	183	x
	Entropy at any temperature		183
	Integrated Heat Capacity	x	183	x
	Heat Capacity (Cp)	x	183	x
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		191
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	193
	Internal Coordinates	x	193	x
	Products of moments of inertia	x	191	x
	Rotational Constants	x	194	x
	Point Group		193
Vibrations	Vibrational Frequencies	x	195	x
	Vibrational Intensities		190
	Zero-point energies	x	195	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		124
	Dipole		124
	Quadrupole		122
	Polarizability		125
Other results	Spin		0
	Number of basis functions		22
	Diagnostics		5
	Conformations		1