CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-957.30	1.26	kJ mol^-1	1972Joh/Mal:879-891
Hfg(0K)		1.26	kJ mol^-1	1972Joh/Mal:879-891
Entropy (298.15K)	273.06	0.13	J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	12.94		kJ mol^-1	JANAF
Heat Capacity (298.15K)	58.68		J K^-1 mol^-1	webbook

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	892		Shim	110.3		1977Gol/Jea:901
2	A₁	487		Shim	24.1		1977Gol/Jea:901
3	E	860		Shim	416.1		1977Gol/Jea:901
4	E	344		Shim	8.6		1977Gol/Jea:901

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rFP	1.561		1	2			1998Kuc
aFPF	97.7		2	1	3		1998Kuc
aXPF	119.6		255	1	2		1998Kuc	From symmetry. X is on symmetry axis.

Atom	x (Å)	y (Å)	z (Å)
P1	0.0000	0.0000	0.4602
F2	0.0000	1.3578	-0.2557
F3	1.1759	-0.6789	-0.2557
F4	-1.1759	-0.6789	-0.2557

	P1	F2	F3	F4
P1		1.5350	1.5350	1.5350
F2	1.5350		2.3518	2.3518
F3	1.5350	2.3518		2.3518
F4	1.5350	2.3518	2.3518

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_3v	True				1.030	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1972Joh/Mal:879-891	GK Johnson, JG Malm, WN Hubbard "The enthalpies of formation of XeF6(c), XeF4(c), XeF2(c), and PF3(g)" J. Chem. Thermo. 4 1976, 879-891	10.1016/0021-9614(72)90010-9
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1977Gol/Jea:901	WG Golden, AC Jeannotte II, CC Blackburn, J Overend "Intensities of binary overtone and combination bands in the i.r. spectrum of NF3" Spectrochimica Acta 33A, 901, 1977	10.1016/0584-8539(77)80089-5
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	P1	F3	100.004		F2	P1	F4	100.004
F3	P1	F4	100.004

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Experimental data for PF3 (Phosphorus trifluoride)

Experimental data for PF₃ (Phosphorus trifluoride)