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 NF₃ (Nitrogen trifluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		686
	Energy 298.15K		83
	Atomization Enthalpy 298.15K	x	50	x
	Atomization Enthalpy 0K	x	50	x
	Entropy (298.15K)	x	26	x
	Entropy at any temperature		26
	Integrated Heat Capacity	x	26	x
	Heat Capacity (Cp)	x	26	x
	Nuclear Repulsion Energy		659
	HOMO-LUMO Energies		578
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	632
	Internal Coordinates	x	632	x
	Products of moments of inertia	x	632	x
	Rotational Constants	x	642	x
	Point Group		659
Vibrations	Vibrational Frequencies	fun.	638	x
	Vibrational Intensities	x	797	x
	Zero-point energies	x	638	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		417
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		405
	Dipole	x	537	x
	Quadrupole		443
	Polarizability	x	434	x
Other results	Spin		2
	Number of basis functions		47
	Conformations		1