CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-1593.30	1.30	kJ mol^-1	Gurvich
Hfg(0K)	-1582.42	1.30	kJ mol^-1	Gurvich
Entropy (298.15K)	301.02		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.54		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	84.70		J K^-1 mol^-1	Gurvich

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'	816		Shim
2	A₁'	648		Shim
3	A₂"	947		Shim
4	A₂"	575		Shim
5	E'	1024		Shim
6	E'	533		Shim
7	E'	174		Shim
8	E"	520		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rFP	1.577		1	5			Gurvich	axial
rPF	1.534		1	2			Gurvich	equatorial

Atom	x (Å)	y (Å)	z (Å)
P1	0.0000	0.0000	0.0000
F2	0.0000	1.5340	0.0000
F3	1.3285	-0.7670	0.0000
F4	-1.3285	-0.7670	0.0000
F5	0.0000	0.0000	1.5770
F6	0.0000	0.0000	-1.5770

	P1	F2	F3	F4	F5	F6
P1		1.5340	1.5340	1.5340	1.5770	1.5770
F2	1.5340		2.6570	2.6570	2.2000	2.2000
F3	1.5340	2.6570		2.6570	2.2000	2.2000
F4	1.5340	2.6570	2.6570		2.2000	2.2000
F5	1.5770	2.2000	2.2000	2.2000		3.1540
F6	1.5770	2.2000	2.2000	2.2000	3.1540

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	120.000	F2	P1	F4	120.000
F2	P1	F5	90.000	F2	P1	F6	90.000
F3	P1	F4	120.000	F3	P1	F5	90.000
F3	P1	F6	90.000	F4	P1	F5	90.000
F4	P1	F6	90.000	F5	P1	F6	180.000

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^'	D_3h	True				0.000	NSRDS-NBS10		D_3h	0	1

squib	reference	DOI
1991Sty/Bau:479	Styger, C.; Bauder, A. "Pure Rotational Spectrum of Phosphorus Pentafluoride Observed by Microwave Fourier Transform Spectroscopy." Journal of Molecular Spectroscopy. 148, 479-493 (1991)	10.1016/0022-2852(91)90403-W
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
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

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Experimental data for PF5 (Phosphorus pentafluoride)

Experimental data for PF₅ (Phosphorus pentafluoride)