CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-231.10	0.88	kJ mol^-1	webbook
Hfg(0K)		0.88	kJ mol^-1	webbook
Entropy (298.15K)	335.53		J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	121.06		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	1.229	0.003	1	7			1980Dil/Gei:137
rCC	1.503	0.004	1	2			1980Dil/Gei:137
rCC	1.542	0.002	2	4			1980Dil/Gei:137
rCC	1.545		4	6			1980Dil/Gei:137
rCH	1.088	0.002	2	8			1980Dil/Gei:137
aCCC	115.3	0.3	2	1	3		1980Dil/Gei:137
aCCC	111.5	0.1	1	2	4		1980Dil/Gei:137
aCCC	110.8	0.2	2	4	6		1980Dil/Gei:137
aHCH	106	0.9	8	2	9		1980Dil/Gei:137
dOCCC	128.3		4	2	1	7	1980Dil/Gei:137
dCCCC	51.7		3	1	2	4	1980Dil/Gei:137
dCCCC	53		1	2	4	6	1980Dil/Gei:137
dCCCC	56.3		2	4	6	5	1980Dil/Gei:137

Bond Type	Count
C-C	6
C=O	1
H-C	10

Atom 1	Atom 2
C1	C2
C1	C3
C1	O7
C2	C4
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C6
C4	H12
C4	H13
C5	C6
C5	H14
C5	H15
C6	H16
C6	H17

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				3.020	1971Vau:21		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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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	C3
C1	O7
C2	C4
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C6
C4	H12
C4	H13
C5	C6
C5	H14
C5	H15
C6	H16
C6	H17

squib	reference	DOI
1971Vau:21	WE Vaughan, Digest of literature on dielectrics, v.33, 1969, 21
1980Dil/Gei:137	J Dillen, HJ Geise, "The Molecular Structure of Cyclohexanone Determined by Gas-Phase Electron Diffraction, Including Microwave Data"J. Mol. Struct. 69 (1980) 137-144	10.1016/0022-2860(80)85272-0
1981Alo:63	JL Alonso "Microwave Spectrum of Cyclohexanone" J. Mol. Structure 73 (1981) 63-69	10.1016/0022-2860(81)85046-6
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	C3
C1	O7
C2	C4
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C6
C4	H12
C4	H13
C5	C6
C5	H14
C5	H15
C6	H16
C6	H17

Experimental data for C6H10O (cyclohexanone)

Experimental data for C₆H₁₀O (cyclohexanone)

Atom 1	Atom 2
C1	C2
C1	C3
C1	O7
C2	C4
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C6
C4	H12
C4	H13
C5	C6
C5	H14
C5	H15
C6	H16
C6	H17