CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	134.20	2.00	kJ mol^-1	Gurvich
Hfg(0K)	133.51	2.00	kJ mol^-1	Gurvich
Entropy (298.15K)	236.14		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	10.67		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	44.97		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	Σ	2216		Shim					CN stretch
2	Σ	744		Shim					CCl stretch
3	Π	378		Shim					bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.161		2	3			1998Kuc	re value
rCCl	1.629		1	2			1998Kuc	re value

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.0000	0.0000	1.6290
C2	0.0000	0.0000	0.0000
N3	0.0000	0.0000	-1.1606

	Cl1	C2	N3
Cl1		1.6290	2.7896
C2	1.6290		1.1606
N3	2.7896	1.1606

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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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	¹Σ	C_∞v	True				2.820	NSRDS-NBS10	MW	C_∞v	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
1993Fav/Mel:165	Favero, L.B.; Melandri, S.; Favero, P.G. "Microwave spectrum of 35ClCN in excited vibrational states." Chemical Physics. 176, 165-170 (1993)	10.1016/0301-0104(93)85014-Y
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
C#N	1
C-Cl	1

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Experimental data for ClCN (chlorocyanogen)