CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-360.18	4.20	kJ mol^-1	JANAF
Hfg(0K)	-354.72	4.20	kJ mol^-1	JANAF
Entropy (298.15K)	364.29		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	22.85		kJ mol^-1	JANAF
Heat Capacity (298.15K)	111.50		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'	394		1966Con/Nak:1108
2	A₁'	264
3	A₂"	465
4	A₂"	299
5	E'	592
6	E'	273
7	E'	100
8	E"	282

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rPCl	2.124		1	5			Gurvich	axial
rPCl	2.020		1	2			Gurvich	equatorial

Atom	x (Å)	y (Å)	z (Å)
P1	0.0000	0.0000	0.0000
Cl2	0.0000	2.0200	0.0000
Cl3	1.7494	-1.0100	0.0000
Cl4	-1.7494	-1.0100	0.0000
Cl5	0.0000	0.0000	2.1240
Cl6	0.0000	0.0000	-2.1240

	P1	Cl2	Cl3	Cl4	Cl5	Cl6
P1		2.0200	2.0200	2.0200	2.1240	2.1240
Cl2	2.0200		3.4987	3.4987	2.9312	2.9312
Cl3	2.0200	3.4987		3.4987	2.9312	2.9312
Cl4	2.0200	3.4987	3.4987		2.9312	2.9312
Cl5	2.1240	2.9312	2.9312	2.9312		4.2480
Cl6	2.1240	2.9312	2.9312	2.9312	4.2480

	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
Cl2	P1	Cl3	120.000	Cl2	P1	Cl4	120.000
Cl2	P1	Cl5	90.000	Cl2	P1	Cl6	90.000
Cl3	P1	Cl4	120.000	Cl3	P1	Cl5	90.000
Cl3	P1	Cl6	90.000	Cl4	P1	Cl5	90.000
Cl4	P1	Cl6	90.000	Cl5	P1	Cl6	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
1966Con/Nak:1108	RA Condrate, K Nakamoto "Normal Coordinate Analysis of Trigonal Bipyramidal XY5 Type Molecules" Bull. Chem. Soc. Japan 39, 1108-1113, 1966	10.1246/bcsj.39.1108
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for PCl5 (Phosphorus pentachloride)

Experimental data for PCl₅ (Phosphorus pentachloride)