CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	295.00	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1
Heat Capacity (298.15K)	73.18	J K^-1 mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.434		1	2			1976Hellwege(II/7)
rCC	1.344		1	3			1976Hellwege(II/7)
rCC	1.215		2	4			1976Hellwege(II/7)
rCH	1.106		3	6			1976Hellwege(II/7)	average of vinyl CH bond lengths
rCH	1.090		4	8			1976Hellwege(II/7)
aCCC	123.1		2	1	3		1976Hellwege(II/7)
aCCC	177.9		1	2	4		1976Hellwege(II/7)
aHCC	118.7		1	3	6		1976Hellwege(II/7)
aHCC	121.6		1	3	7		1976Hellwege(II/7)
aHCC	121.7		3	1	5		1976Hellwege(II/7)
aHCC	182.3		2	4	8		1976Hellwege(II/7)

Bond Type	Count
C-C	1
C=C	1
C#C	1
H-C	4

Atom 1	Atom 2
C1	C2
C1	C3
C1	H5
C2	C4
C3	H6
C3	H7
C4	H8

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	¹A^'	C₁	True				0.224	NISThydrocarbon	μ_a=0.223, μ_b=0.02	C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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.
NISThydrocarbon	NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)	10.18434/T4PC70
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C2H3CCH (1-Buten-3-yne)

Experimental data for C₂H₃CCH (1-Buten-3-yne)