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

All data (experiment and calculated) in the CCCBDB for PCl (phosphorus chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		488
	Energy 298.15K		248
	Atomization Enthalpy 298.15K	x	240	x
	Atomization Enthalpy 0K	x	430	x
	Entropy (298.15K)	x	224	x
	Entropy at any temperature		224
	Integrated Heat Capacity	x	224	x
	Heat Capacity (Cp)	x	224	x
	Nuclear Repulsion Energy		446
	HOMO-LUMO Energies		433
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	424
	Internal Coordinates	x	424	x
	Products of moments of inertia	x	417	x
	Rotational Constants	x	428	x
	Point Group		430
Vibrations	Vibrational Frequencies	x	430	x
	Vibrational Intensities		400
	Zero-point energies	x	430	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	229
Electrostatics	Atom charges		291
	Dipole		283
	Quadrupole		278
	Polarizability		268
Other results	Spin		162
	Number of basis functions		33
	Diagnostics		6
	Conformations		1