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

All data (experiment and calculated) in the CCCBDB for C₆H₅CN (phenyl cyanide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		192
	Energy 298.15K		182
	Atomization Enthalpy 298.15K	x	167	x
	Atomization Enthalpy 0K		165
	Entropy (298.15K)		168
	Entropy at any temperature		168
	Integrated Heat Capacity		168
	Heat Capacity (Cp)		168
	Nuclear Repulsion Energy		189
	HOMO-LUMO Energies		189
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	181
	Internal Coordinates	x	181	x
	Products of moments of inertia	x	182	x
	Rotational Constants	x	188	x
	Point Group		190
Vibrations	Vibrational Frequencies	x	189	x
	Vibrational Intensities		187
	Zero-point energies	x	189	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		124
	Dipole		124
	Quadrupole		124
	Polarizability		125
Other results	Spin		0
	Number of basis functions		29
	Diagnostics		1
	Conformations		1