CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-1252.00	8.00	kJ mol^-1	Gurvich
Hfg(0K)	-1243.23	8.00	kJ mol^-1	Gurvich
Entropy (298.15K)	285.42		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	14.17		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	68.87		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	1417		Shim
2	A₁	873		Shim
3	A₁	472		Shim
4	E	991		Shim
5	E	482		Shim
6	E	336		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rFP	1.524		1	3			1976Hellwege(II/7)
rPO	1.436		1	2			1976Hellwege(II/7)
aFPF	101.3		3	1	4		1976Hellwege(II/7)
aOPF	116.76		2	1	3		1976Hellwege(II/7)	by symmetry

Atom	x (Å)	y (Å)	z (Å)
P1	0.0000	0.0000	0.1407
O2	0.0000	0.0000	1.5767
F3	0.0000	1.3609	-0.5453
F4	1.1786	-0.6805	-0.5453
F5	-1.1786	-0.6805	-0.5453

	P1	O2	F3	F4	F5
P1		1.4360	1.5240	1.5240	1.5240
O2	1.4360		2.5209	2.5209	2.5209
F3	1.5240	2.5209		2.3571	2.3571
F4	1.5240	2.5209	2.3571		2.3571
F5	1.5240	2.5209	2.3571	2.3571

	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
O2	P1	F3	116.750	O2	P1	F4	116.750
O2	P1	F5	116.750	F3	P1	F4	101.310
F3	P1	F5	101.310	F4	P1	F5	101.310

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				1.760	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1952Wil/She:164	Williams, Q.; Sheridan, J.; Gordy, W. "Microwave Spectra and molecular Structures of POF3, PSF3, POCl3, and PSCl3." Journal of Chemical Physics. 20, 164-167 (1952)	10.1063/1.1700162
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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

Bond Type	Count
O=P	1
F-P	3

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Experimental data for F3PO (Phosphoryl fluoride)

Experimental data for F₃PO (Phosphoryl fluoride)