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 IF₅ (pentafluoroiodine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		178
	Energy 298.15K		3
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		187
	HOMO-LUMO Energies		170
	Barriers to Internal Rotation		0
Geometries	Cartesians		187
	Internal Coordinates		0
	Products of moments of inertia		184
	Rotational Constants	x	187	x
	Point Group		188
Vibrations	Vibrational Frequencies	fun.	180	x
	Vibrational Intensities		171
	Zero-point energies		180
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		116
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		110
	Dipole		151
	Quadrupole		125
	Polarizability		132
Other results	Spin		0
	Number of basis functions		13
	Conformations		1