CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	33.90	kJ mol^-1	TRC
Hfg(0K)	58.20	kJ mol^-1	TRC
Entropy (298.15K)	291.38	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	14.59	kJ mol^-1	TRC
Heat Capacity (298.15K)	81.28	J K^-1 mol^-1	TRC

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	A'	3066		1974sve/kov
2	A'	2958		1974sve/kov
3	A'	2916		1974sve/kov
4	A'	2902		1974sve/kov
5	A'	2852		1974sve/kov
6	A'	1616		1974sve/kov
7	A'	1467		1974sve/kov
8	A'	1449		1974sve/kov
9	A'	1302		1974sve/kov
10	A'	1284		1974sve/kov
11	A'	1213		1974sve/kov
12	A'	1048		1974sve/kov
13	A'	964		1974sve/kov
14	A'	962		1974sve/kov
15	A'	904		1974sve/kov
16	A'	692		1974sve/kov
17	A'	603		1974sve/kov
18	A'	254		1974sve/kov
19	A"	3039		1974sve/kov
20	A"	2967		1974sve/kov
21	A"	2927		1974sve/kov
22	A"	1467		1974sve/kov
23	A"	1432		1974sve/kov
24	A"	1356		1974sve/kov
25	A"	1302		1974sve/kov
26	A"	1297		1974sve/kov
27	A"	1207		1974sve/kov
28	A"	1113		1974sve/kov
29	A"	1082		1974sve/kov
30	A"	937		1974sve/kov
31	A"	800		1974sve/kov
32	A"	702		1974sve/kov
33	A"	387		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.085		4	10			1976Hellwege(II/7)	!assumed, C has =
rCH	1.095		1	6			1976Hellwege(II/7)	!assumed
rCC	1.540		1	2			1976Hellwege(II/7)	!assumed
rCC	1.350		4	5			1976Hellwege(II/7)	!assumed
rCC	1.518		2	4			1976Hellwege(II/7)	one C has =
aHCH	109.5		6	1	7		1976Hellwege(II/7)	!assumed
aCCC	106.3		2	1	3		1976Hellwege(II/7)
dCCCCC	22.3		2	1	3	5	1976Hellwege(II/7)	angle between the CCC plane and the CC=CC plane

Bond Type	Count
H-C	8
C-C	4
C=C	1

Atom 1	Atom 2
C1	C2
C1	C3
C1	H6
C1	H7
C2	C4
C2	H8
C2	H13
C3	C5
C3	H9
C3	H12
C4	C5
C4	H10
C5	H11

	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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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				0.190	NISThydrocarbon	μ_a=0.190(6)	C_s	2	3

squib	reference	DOI
1968Sch:3552	LH Scharpen " Rotation-Vibration Interaction and Barrier to Ring Inversion in Cyclopentene" J. Chem. Phys. 48(8), 3552, 1968	10.1063/1.1669649
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
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
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C5H8 (Cyclopentene)

Experimental data for C₅H₈ (Cyclopentene)