CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	12.50	1.00	kJ mol^-1	Gurvich
Hfg(0K)	17.89	1.00	kJ mol^-1	Gurvich
Entropy (298.15K)	272.23		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	12.22		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	53.35		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	1267		VEEL5
2	A₁	793		VEEL5
3	A₁	364		VEEL5
4	B₁	652		VEEL5
5	B₂	1684		VEEL5
6	B₂	408		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNCl	1.840		1	2			1976Hellwege(II/7)
rNO	1.202		2	3			1976Hellwege(II/7)
aONO	130.6		3	2	4		1976Hellwege(II/7)
aONCl	114.7		1	2	3		1976Hellwege(II/7)	by symmetry

Atom	y (Å)	z (Å)
Cl1	0.0000	1.8300
N2	0.0000	0.0000
O3	1.0929	-0.5004
O4	-1.0929	-0.5004

	Cl1	N2	O3	O4
Cl1		1.8300	2.5739	2.5739
N2	1.8300		1.2020	1.2020
O3	2.5739	1.2020		2.1858
O4	2.5739	1.2020	2.1858

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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_2v	True				0.530	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
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.
1994Orp/Mor:315	Orphal, J.; Morillon-Chapey, Mirelle.; Guelachvili, G. "The High-Resolution Ifrared Spectrum of Nitryl Chloride: Rotational Analysis of the 35ClNO2 (nu)4 Band around 6 micro-m." Journal of Molecular Spectroscopy. 165, 315-322 (1994)	10.1006/jmsp.1994.1135
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
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	N2	O3	114.600		Cl1	N2	O4	114.600
O3	N2	O4	130.800

Bond Type	Count
N-O	1
N=O	1
O-Cl	1

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Experimental data for ClNO2 (Nitryl chloride)

Experimental data for ClNO₂ (Nitryl chloride)