CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-249.80	5.80	kJ mol^-1	TRC
Hfg(0K)		5.80	kJ mol^-1	TRC
Entropy (298.15K)	422.10	4.20	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	31.15	0.31	kJ mol^-1	TRC
Heat Capacity (298.15K)	148.70	1.50	J K^-1 mol^-1	TRC

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.208	0.005	1	2			2015Sei/Fin:13-21
rCC	1.511	0.002	2	3			2015Sei/Fin:13-21
rCC	1.596	0.012	3	4			2015Sei/Fin:13-21
rCC	1.420	0.014	4	5			2015Sei/Fin:13-21
rCC	1.533	0.004	5	6			2015Sei/Fin:13-21
CC	1.532	0.02	6	7			2015Sei/Fin:13-21
aCCO	124.58	0.29	1	2	3		2015Sei/Fin:13-21
aCCC	116.8	0.46	2	3	4		2015Sei/Fin:13-21
aCCC	112.9	0.61	3	4	5		2015Sei/Fin:13-21
aCCC	111.26	0.58	4	5	6		2015Sei/Fin:13-21
aCCC	112.8	0.16	5	6	7		2015Sei/Fin:13-21
dCCCO	-3.8	7.6	1	2	3	4	2015Sei/Fin:13-21
dCCCC	178.2	4.7	2	3	4	5	2015Sei/Fin:13-21
dCCCC	179.8	3.8	3	4	5	6	2015Sei/Fin:13-21
dCCCC	-179.4	4.8	4	5	6	7	2015Sei/Fin:13-21

Bond Type	Count
C=O	1
C-C	5
H-C	12

Atom 1	Atom 2
O1	C2
C2	C3
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	C7
C6	H15
C6	H16
C7	H17
C7	H18
C7	H19

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	1.274	2.288		2.619	2015Sei/Fin:13-21		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
O1	C2
C2	C3
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	C7
C6	H15
C6	H16
C7	H17
C7	H18
C7	H19

squib	reference	DOI
2015Sei/Fin:13-21	NA Seifert, IA Finneran, C Perez, DP Zaleski, JL Neill, AL Steber, RD Suenram, A Lesarri, ST Shipman, BH Pate "J. Mol. Spect. 312 (2015) 13–21	10.1016/j.jms.2015.02.003
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	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	C7
C6	H15
C6	H16
C7	H17
C7	H18
C7	H19

Experimental data for C6H12O (hexanal)

Experimental data for C₆H₁₂O (hexanal)

Atom 1	Atom 2
O1	C2
C2	C3
C2	H8
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	C6
C5	H13
C5	H14
C6	C7
C6	H15
C6	H16
C7	H17
C7	H18
C7	H19