CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-559.80	1.70	kJ mol^-1	JANAF
Hfg(0K)	-554.20	1.70	kJ mol^-1	JANAF
Entropy (298.15K)	325.45		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	17.88		kJ mol^-1	JANAF
Heat Capacity (298.15K)	84.91		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	1322		Shim
2	A₁	481		Shim
3	A₁	266		Shim
4	E	590		Shim
5	E	333		Shim
6	E	187		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rPO	1.455		1	2			1976Hellwege(II/7)
rPCl	1.989		1	3			1976Hellwege(II/7)
aClPCl	103.7		3	1	4		1976Hellwege(II/7)
aOPCl	114.76		2	1	3		1976Hellwege(II/7)	by symmetry

Atom	x (Å)	y (Å)	z (Å)
P1	0.0000	0.0000	0.4385
O2	0.0000	0.0000	1.8935
Cl3	0.0000	1.7913	-0.4260
Cl4	1.5513	-0.8957	-0.4260
Cl5	-1.5513	-0.8957	-0.4260

	P1	O2	Cl3	Cl4	Cl5
P1		1.4550	1.9890	1.9890	1.9890
O2	1.4550		2.9306	2.9306	2.9306
Cl3	1.9890	2.9306		3.1027	3.1027
Cl4	1.9890	2.9306	3.1027		3.1027
Cl5	1.9890	2.9306	3.1027	3.1027

	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	Cl3	115.760	O2	P1	Cl4	115.760
O2	P1	Cl5	115.760	Cl3	P1	Cl4	102.514
Cl3	P1	Cl5	102.514	Cl4	P1	Cl5	102.514

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				2.540	1974Hel/Hel(II/6)	MW ± 0.04 D μ₀	C_3v	1	1

squib	reference	DOI
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
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.
1983Car/Cra:306	Carpenter, J.; Crane, R.; Smith, J. "The Millimeter Wave Spectrum of Phosphorus Oxychloride." Journal of Molecular Spectroscopy. 101, 306-318 (1983)	10.1016/0022-2852(83)90136-4
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.
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
P-Cl	3

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Experimental data for Cl3PO (Phosphoryl chloride)

Experimental data for Cl₃PO (Phosphoryl chloride)