CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	333.05	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

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.560		3	5			1976Hellwege(II/7)	connection to tri
rCC	1.530		1	3			1976Hellwege(II/7)	edge of square
d	114		1	2	4	5	1976Hellwege(II/7)	dihedral between ring planes

Bond Type	Count
H-C	6
C-C	5
C=C	1

Atom 1	Atom 2
C1	C2
C1	C3
C1	H6
C2	C4
C2	H7
C3	C4
C3	C5
C3	H8
C4	C5
C4	H9
C5	H10
C5	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	0.398		0.025	0.401	NISThydrocarbon	x=a z=c	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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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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squib	reference	DOI
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
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.
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 (Bicyclo[2.1.0]pent-2-ene)

Experimental data for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)