CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	106.20	kJ mol^-1	TRC
Hfg(0K)	130.10	kJ mol^-1	TRC
Entropy (298.15K)	303.41	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.25	kJ mol^-1	TRC
Heat Capacity (298.15K)	94.20	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
rCH	1.090		1	7			1976Hellwege(II/7)	C with double bond
rCH	1.100		5	11			1976Hellwege(II/7)	C with single bond
rCC	1.349		1	2			1976Hellwege(II/7)
rCC	1.466		2	3			1976Hellwege(II/7)	single bond between double bonds
rCC	1.521		1	6			1976Hellwege(II/7)
rCC	1.536		5	6			1976Hellwege(II/7)
aCCC	120.2		1	2	3		1976Hellwege(II/7)	towards other =
aCCC	120.2		2	1	6		1976Hellwege(II/7)	away from =
aCCC	110.8		1	6	5		1976Hellwege(II/7)
dCCCC	18.1		1	2	3	4	1976Hellwege(II/7)

Bond Type	Count
H-C	8
C-C	4
C=C	2

Atom 1	Atom 2
C1	C2
C1	C3
C1	H7
C2	C4
C2	H8
C3	C5
C3	H9
C4	C6
C4	H10
C5	C6
C5	H11
C5	H12
C6	H13
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			0.437	0.437	NISThydrocarbon		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
C1	C2
C1	C3
C1	H7
C2	C4
C2	H8
C3	C5
C3	H9
C4	C6
C4	H10
C5	C6
C5	H11
C5	H12
C6	H13
C6	H14

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.
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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Atom 1	Atom 2
C1	C2
C1	C3
C1	H7
C2	C4
C2	H8
C3	C5
C3	H9
C4	C6
C4	H10
C5	C6
C5	H11
C5	H12
C6	H13
C6	H14

Experimental data for C6H8 (1,3-Cyclohexadiene)

Experimental data for C₆H₈ (1,3-Cyclohexadiene)

Atom 1	Atom 2
C1	C2
C1	C3
C1	H7
C2	C4
C2	H8
C3	C5
C3	H9
C4	C6
C4	H10
C5	C6
C5	H11
C5	H12
C6	H13
C6	H14