CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	186.19	6.30	kJ mol^-1	JANAF
Hfg(0K)	192.75	6.30	kJ mol^-1	JANAF
Entropy (298.15K)	248.36	0.04	J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	11.07		kJ mol^-1
Heat Capacity (298.15K)	47.12		J K^-1 mol^-1	JANAF

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	2198		1997Esp/Tam:495-497				nu 3 in reference	CN stretch
2	Σ	576		1997Esp/Tam:495-497				nu 1 in reference	CBr stretch
3	Π	342		1997Esp/Tam:495-497					bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.158		1	2			JANAF
rCBr	1.789		1	3			JANAF

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
N2	0.0000	0.0000	1.1580
Br3	0.0000	0.0000	-1.7890

	C1	N2	Br3
C1		1.1580	1.7890
N2	1.1580		2.9470
Br3	1.7890	2.9470

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

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							C_∞v	1	1

squib	reference	DOI
1997Esp/Tam:495-497	CD Esposti,F Tamassia, C Puzzarini, R Tarroni, Z Zelinger "Millimetre-wave and infrared spectroscopy of Br13CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations" Molecular Physics, Volume 90, 1997, 495-497	10.1080/002689797172624
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
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.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C#N	1
C-Br	1

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Experimental data for BrCN (Cyanogen bromide)