CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	158.16	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)		J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)		kJ mol^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.089		4	11			1987Kuchitsu(II/15)	assumed
rCH	1.082		3	10			1987Kuchitsu(II/15)	assumed
rCH	1.078		6	14			1987Kuchitsu(II/15)	assumed
rCH	1.091		2	8			1987Kuchitsu(II/15)	assumed
rCC	1.521	0.001	1	3			1987Kuchitsu(II/15)
rCC	1.494	0.010	3	6			1987Kuchitsu(II/15)
rCC	1.482	0.006	1	4			1987Kuchitsu(II/15)
rCC	1.522	0.007	3	4			1987Kuchitsu(II/15)
rCC	1.529	0.015	1	2			1987Kuchitsu(II/15)
rCC	1.530	0.015	2	5			1987Kuchitsu(II/15)
rCC	1.338	0.010	5	6			1987Kuchitsu(II/15)
aHCC	128.9		5	6	14		1987Kuchitsu(II/15)	assumed
aHCH	116.7		11	4	12		1987Kuchitsu(II/15)	assumed
aCCC	112	1	3	6	5		1987Kuchitsu(II/15)
aCCC	111.5	1	2	5	6		1987Kuchitsu(II/15)
aHCC	121.4		6	3	10		1987Kuchitsu(II/15)
aHCC	118.5		2	1	7		1987Kuchitsu(II/15)

Bond Type	Count
H-C	8
C-C	6
C=C	1

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	H7
C2	C5
C2	H8
C2	H9
C3	C4
C3	C6
C3	H10
C4	H11
C4	H12
C5	C6
C5	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	C₁	True				0.292	NISThydrocarbon	μ_a= 0.166(9),μ_b= 0.209(15),μ_c= 0.119(1)	C₁	3	5

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

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
NISThydrocarbon	NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)	10.18434/T4PC70
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	C4
C1	H7
C2	C5
C2	H8
C2	H9
C3	C4
C3	C6
C3	H10
C4	H11
C4	H12
C5	C6
C5	H13
C6	H14

Experimental data for C6H8 (Bicyclo[3.1.0]hex-2-ene)

Experimental data for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)

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