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

All data (experiment and calculated) in the CCCBDB for CO₂ (Carbon dioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		301
	Energy 298.15K		274
	Atomization Enthalpy 298.15K	x	267	x
	Atomization Enthalpy 0K	x	270	x
	Entropy (298.15K)	x	231	x
	Entropy at any temperature		231
	Integrated Heat Capacity	x	231	x
	Heat Capacity (Cp)	x	231	x
	Nuclear Repulsion Energy		256
	HOMO-LUMO Energies		226
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	212
	Internal Coordinates	x	212	x
	Products of moments of inertia	x	232	x
	Rotational Constants	x	236	x
	Point Group		237
Vibrations	Vibrational Frequencies	x	236	x
	Vibrational Intensities		206
	Zero-point energies	x	236	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		172
	Dipole	x	162	x
	Quadrupole	x	157	x
	Polarizability	x	142	x
Other results	Spin		4
	Number of basis functions		34
	Diagnostics		6
	Conformations		1