CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-192.10	kJ mol^-1	TRC
Hfg(0K)	-165.80	kJ mol^-1	TRC
Entropy (298.15K)	313.68	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	17.12	kJ mol^-1	TRC
Heat Capacity (298.15K)	95.33	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
rCO	1.215		1	2			1976Hellwege(II/7)	!assumed
rCH	1.095		3	7			1976Hellwege(II/7)	!assumed
rCC	1.504		2	3			1976Hellwege(II/7)	C has =O
rCC	1.557		3	5			1976Hellwege(II/7)
aHCH	110		7	3	9		1976Hellwege(II/7)
aCCC	110.5		3	2	4		1976Hellwege(II/7)	center C has =O
aCCC	104.5		2	3	5		1976Hellwege(II/7)	going away from =O
aCCC	103		3	5	6		1976Hellwege(II/7)

Bond Type	Count
H-C	8
C-C	5
C=O	1

Atom 1	Atom 2
O1	C2
C2	C3
C2	C4
C3	C5
C3	H7
C3	H9
C4	C6
C4	H8
C4	H10
C5	C6
C5	H11
C5	H13
C6	H12
C6	H14

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	C₂	True				3.250	1971Vau:21		C₂	1	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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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
O1	C2
C2	C3
C2	C4
C3	C5
C3	H7
C3	H9
C4	C6
C4	H8
C4	H10
C5	C6
C5	H11
C5	H13
C6	H12
C6	H14

squib	reference	DOI
1969Kim/Gwi:1815	Kim, H.; Gwinn, W. "Ring Puckering Five-Membered Rings. III. The Microwave Spectrum, Dipole Moment, and Structure of Cyclopentanone." Journal of Chemical Physics. 51, 1815-1819 (1969)	10.1063/1.1672263
1971Vau:21	WE Vaughan, Digest of literature on dielectrics, v.33, 1969, 21
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.
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
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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Atom 1	Atom 2
O1	C2
C2	C3
C2	C4
C3	C5
C3	H7
C3	H9
C4	C6
C4	H8
C4	H10
C5	C6
C5	H11
C5	H13
C6	H12
C6	H14

Experimental data for C5H8O (Cyclopentanone)

Experimental data for C₅H₈O (Cyclopentanone)

Atom 1	Atom 2
O1	C2
C2	C3
C2	C4
C3	C5
C3	H7
C3	H9
C4	C6
C4	H8
C4	H10
C5	C6
C5	H11
C5	H13
C6	H12
C6	H14