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 SO₃ (Sulfur trioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		791
	Energy 298.15K		657
	Atomization Enthalpy 298.15K	x	50	x
	Atomization Enthalpy 0K	x	50	x
	Entropy (298.15K)	x	38	x
	Entropy at any temperature		38
	Integrated Heat Capacity	x	38	x
	Heat Capacity (Cp)	x	38	x
	Nuclear Repulsion Energy		761
	HOMO-LUMO Energies		665
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	752
	Internal Coordinates	x	752	x
	Products of moments of inertia	x	744	x
	Rotational Constants	x	753	x
	Point Group		754
Vibrations	Vibrational Frequencies	fun.	748	x
	Vibrational Intensities		860
	Zero-point energies	x	748	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		487
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		426
	Dipole	x	585	x
	Quadrupole		481
	Polarizability	x	489	x
Other results	Spin		0
	Number of basis functions		89
	Conformations		1