CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	258.99	kJ mol^-1	1991Rot/Ada:2499
Hfg(0K)		kJ mol^-1	1991Rot/Ada:2499
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1

Bond Type	Count
H-C	6
C-C	2
C=C	1
C#C	1

Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	C5
C5	H6
C5	C7
C7	H8
C7	C9
C9	C10
C10	H11

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^'	C_s	True	0.571	0.334		0.662	NISThydrocarbon	dipx is a, dipy is b	C_s	2	3

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						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
1991Rot/Ada:2499	WR Roth, O Adamczak, R. Breuckmann, H-W Lennartz, R Boese, "Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld" Chem. Ber. 124 (1991) 2499-2521	10.1002/cber.19911241121
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 C5H6 (3-Penten-1-yne, (E)-)

Experimental data for C₅H₆ (3-Penten-1-yne, (E)-)