Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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		1100
	Energy 298.15K		1033
	Atomization Enthalpy 298.15K	x	49	x
	Atomization Enthalpy 0K	x	53	x
	Entropy (298.15K)	x	19	x
	Entropy at any temperature		19
	Integrated Heat Capacity	x	19	x
	Heat Capacity (Cp)	x	19	x
	Nuclear Repulsion Energy		1086
	HOMO-LUMO Energies		1019
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	1039
	Internal Coordinates	x	1039	x
	Products of moments of inertia	x	1048	x
	Rotational Constants	x	1057	x
	Point Group		1085
Vibrations	Vibrational Frequencies	fun. har.	1056	x
	Vibrational Intensities		1400
	Zero-point energies	x	1056	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		416
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		547
	Dipole	x	664	x
	Quadrupole	x	578	x
	Polarizability	x	639	x
Other results	Spin		1
	Number of basis functions		59
	Conformations		1