IV.

Data comparisons

A.	Comparisons of Enthalpies
	1.	User specified reaction at 0K.
		a.	User specified reaction at 298K.
	2.	Atomization enthalpies.
		a.	Atomization enthalpies at 298K.
	3.	Methods which provide Enthalpy of formation directly
		a.	Compare two semi-empirical methods.
		b.	Compare semi-empirical and group additivity methods.
	4.	Relative enthaplies of isomers
	5.	Barriers to internal rotation
B.	Comparison of Entropies
	1.	Entropies for a given molecule
	2.	Reaction Entropies at 298K
	3.	Heat Capacities (Cp) at 298K
	4.	Entropies for a selection of molecules
	5.	Integrated heat capacities
C.	Comparison of Vibrations
	1.	Vibrational frequencies for a given molecule.
	2.	One particular vibrational frequency for a given molecule.
	3.	Calculate a vibrational scaling factor for a given set of molecules.
	4.	Notes on vibrational scaling factors
	5.	Vibrational zero point energies
	6.	Vibrational intensities for a given mode
	7.	Poorly predicted vibrational frequencies
D.	Comparison of Geometries
	1.	Bonds, angles, or dihedrals for a given molecule.
	2.	Rotational constants for a given molecule.
	3.	Point Groups
		a.	list molecules whose point groups differ from experiment
	4.	Bond or angle type for several molecules.
	5.	Products of Moments of Inertia.
	6.	Bad calculated geometries.
	7.	Bad calculated bond lengths
E.	Electrostatic Properties Comparisons
	1.	Electric dipoles.
	2.	Koopmans' theorem ionization energy predictions for a single species.
	3.	Koopmans' theorem ionization energy predictions across a selection of species.
	4.	Polarizabilities.
	5.	Quadrupole moments.