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

All data (experiment and calculated) in the CCCBDB for C₆H₁₀O (cyclohexanone)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		181
	Energy 298.15K		166
	Atomization Enthalpy 298.15K	x	155	x
	Atomization Enthalpy 0K		158
	Entropy (298.15K)	x	153	x
	Entropy at any temperature		153
	Integrated Heat Capacity		153
	Heat Capacity (Cp)	x	153	x
	Nuclear Repulsion Energy		174
	HOMO-LUMO Energies		112
	Barriers to Internal Rotation		0
Geometries	Cartesians		163
	Internal Coordinates	x	163	x
	Products of moments of inertia	x	171	x
	Rotational Constants	x	176	x
	Point Group		176
Vibrations	Vibrational Frequencies		174
	Vibrational Intensities		174
	Zero-point energies		174
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		119
	Dipole		119
	Quadrupole		116
	Polarizability		120
Other results	Spin		0
	Number of basis functions		25
	Diagnostics		4
	Conformations		1