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

All data (experiment and calculated) in the CCCBDB for HCP (HCP)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		249
	Energy 298.15K		235
	Atomization Enthalpy 298.15K	x	230	x
	Atomization Enthalpy 0K	x	232	x
	Entropy (298.15K)	x	220	x
	Entropy at any temperature		220
	Integrated Heat Capacity	x	220	x
	Heat Capacity (Cp)	x	220	x
	Nuclear Repulsion Energy		214
	HOMO-LUMO Energies		204
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	186
	Internal Coordinates	x	186	x
	Products of moments of inertia	x	192	x
	Rotational Constants	x	196	x
	Point Group		196
Vibrations	Vibrational Frequencies	x	195	x
	Vibrational Intensities		186
	Zero-point energies	x	195	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		158
	Dipole	x	149	x
	Quadrupole		144
	Polarizability		136
Other results	Spin		0
	Number of basis functions		30
	Diagnostics		6
	Conformations		1