CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	269.00	6.30	kJ mol^-1	webbook
Hfg(0K)		6.30	kJ 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	Σ	3325		webbook
2	Σ	2085
3	Σ	618
4	Π	618
5	Π	295

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.204	0.005	1	2			1987Kuchitsu(II/15)
rCBr	1.792	0.003	2	3			1987Kuchitsu(II/15)
rCH	1.055	0.005	1	4			1987Kuchitsu(II/15)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
C2	0.0000	0.0000	1.2038
Br3	0.0000	0.0000	2.9954
H4	0.0000	0.0000	-1.0552

	C1	C2	Br3	H4
C1		1.2038	2.9954	1.0552
C2	1.2038		1.7916	2.2590
Br3	2.9954	1.7916		4.0506
H4	1.0552	2.2590	4.0506

	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	¹Σ	C_∞v	True	0.000	0.000	0.230	0.230	1977Jon/She:866	MW +-0.01D μ₀	C_∞v	1	1

squib	reference	DOI
1977Jon/She:866	H. Jones, J. Sheridan, O. L. Stiefvater "The Micro wave Spectrum of Bromoacetylene ; rs-Structure , Dipole Moment, Quadrupole Coupling Constants and Excited Vibration States" Zeitschrift für Naturforschung A. Volume 32, Issue 8, Pages 866–875	10.1515/zna-1977-0811
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C#C	1
C-Br	1
H-C	1

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Experimental data for HCCBr (bromoacetylene)