CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-21.42	2.90	kJ mol^-1	JANAF
Hfg(0K)	-12.69	2.90	kJ mol^-1	JANAF
Entropy (298.15K)	278.98	0.08	J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	13.30		kJ mol^-1	JANAF
Heat Capacity (298.15K)	64.89		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	1061		JANAF					ClO₃ a-stretch
2	A₁	715		JANAF					ClF stretch
3	A₁	549		JANAF					ClO₃ umbrella
4	E	1315		JANAF					ClO₃ s-stretch
5	E	589		JANAF					ClO₃ d-bend
6	E	405		JANAF					ClF bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rFCl	1.598		1	2			1991Bur/Bur:65	re value
rClO	1.400		2	3			1991Bur/Bur:65	re value
aOClO	115.3		3	2	4		1991Bur/Bur:65
aOClF	102.71		1	2	3		1991Bur/Bur:65	from symmetry

Atom	x (Å)	y (Å)	z (Å)
F1	0.0000	0.0000	-1.4582
Cl2	0.0000	0.0000	0.1398
O3	0.0000	1.3657	0.4478
O4	-1.1827	-0.6828	0.4478
O5	1.1827	-0.6828	0.4478

	F1	Cl2	O3	O4	O5
F1		1.5980	2.3448	2.3448	2.3448
Cl2	1.5980		1.4000	1.4000	1.4000
O3	2.3448	1.4000		2.3655	2.3655
O4	2.3448	1.4000	2.3655		2.3655
O5	2.3448	1.4000	2.3655	2.3655

	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
F1	Cl2	O3	102.710	F1	Cl2	O4	102.710
F1	Cl2	O5	102.710	O3	Cl2	O4	115.302
O3	Cl2	O5	115.302	O4	Cl2	O5	115.302

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				0.023	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1991Bur/Bur:65	Burczyk, K.; Burger, H. "High-Resolution FTIR and Millimeter-Wave Study of FClO3: Ground State Rotational Constants Including A, Structure, and the (nu)2, (nu)3, (nu)5, and (nu)6 Excited States." Journal of Molecular Spectroscopy. 148, 65-79 (1991)	10.1016/0022-2852(91)90035-9
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

Bond Type	Count
O=Cl	3
F-Cl	1

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Experimental data for ClFO3 (Perchloryl fluoride)

Experimental data for ClFO₃ (Perchloryl fluoride)