CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	156.70	1.50	kJ mol^-1	1970COX/PIL
Hfg(0K)	173.80	1.50	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	262.07		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	12.56		kJ mol^-1	TRC
Heat Capacity (298.15K)	64.41		J K^-1 mol^-1	TRC

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3060		1974sve/kov
2	A₁	2935		1974sve/kov
3	A₁	1570		1974sve/kov
4	A₁	1450		1974sve/kov
5	A₁	1276		1974sve/kov
6	A₁	1186		1974sve/kov
7	A₁	1113		1974sve/kov
8	A₁	886		1974sve/kov
9	A₂	2955		1974sve/kov
10	A₂	1276		1974sve/kov
11	A₂	1081		1974sve/kov
12	A₂	850		1974sve/kov
13	A₂	325		1974sve/kov
14	B₁	2955		1974sve/kov
15	B₁	1074		1974sve/kov
16	B₁	846		1974sve/kov
17	B₁	635		1974sve/kov
18	B₂	3047		1974sve/kov
19	B₂	2916		1974sve/kov
20	B₂	1427		1974sve/kov
21	B₂	1294		1974sve/kov
22	B₂	1214		1974sve/kov
23	B₂	888		1974sve/kov
24	B₂	740		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.342		1	2			1979Har/Lau:619
rCC	1.517		1	3			1979Har/Lau:619	=C to C
rCC	1.566		3	4			1979Har/Lau:619
rCH	1.083		1	5			1979Har/Lau:619	single H
rCH	1.094		3	7			1979Har/Lau:619	double H
aCCC	94.2		1	2	4		1979Har/Lau:619
aCCC	85.8		1	3	4		1979Har/Lau:619
aHCC	133.5		1	2	6		1979Har/Lau:619
aHCH	109.2		7	3	9		1979Har/Lau:619
aHCC	114.5		2	4	8		1979Har/Lau:619

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.6710	0.8107
C2	0.0000	-0.6710	0.8107
C3	0.0000	0.7821	-0.7023
C4	0.0000	-0.7821	-0.7023
H5	0.0000	1.4165	1.5962
H6	0.0000	-1.4165	1.5962
H7	0.8986	1.2425	-1.1233
H8	-0.8986	-1.2425	-1.1233
H9	-0.8986	1.2425	-1.1233
H10	0.8986	-1.2425	-1.1233

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3420	1.5170	2.0977	1.0830	2.2304	2.2078	2.8652	2.2078	2.8652
C2	1.3420		2.0977	1.5170	2.2304	1.0830	2.8652	2.2078	2.8652	2.2078
C3	1.5170	2.0977		1.5642	2.3844	3.1807	1.0940	2.2548	1.0940	2.2548
C4	2.0977	1.5170	1.5642		3.1807	2.3844	2.2548	1.0940	2.2548	1.0940
H5	1.0830	2.2304	2.3844	3.1807		2.8330	2.8695	3.9082	2.8695	3.9082
H6	2.2304	1.0830	3.1807	2.3844	2.8330		3.9082	2.8695	3.9082	2.8695
H7	2.2078	2.8652	1.0940	2.2548	2.8695	3.9082		3.0669	1.7973	2.4851
H8	2.8652	2.2078	2.2548	1.0940	3.9082	2.8695	3.0669		2.4851	1.7973
H9	2.2078	2.8652	1.0940	2.2548	2.8695	3.9082	1.7973	2.4851		3.0669
H10	2.8652	2.2078	2.2548	1.0940	3.9082	2.8695	2.4851	1.7973	3.0669

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.200	C1	C2	H6	133.500
C1	C3	C4	85.800	C1	C3	H7	114.500
C1	C3	H9	114.500	C2	C1	C3	94.200
C2	C1	H5	133.500	C2	C4	C3	85.800
C2	C4	H8	114.500	C2	C4	H10	114.500
C3	C1	H5	132.300	C3	C4	H8	114.889
C3	C4	H10	114.889	C4	C2	H6	132.300
C4	C3	H7	114.889	C4	C3	H9	114.889
H7	C3	H9	110.453	H8	C4	H10	110.453

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	¹A₁	C_2v	True				0.132	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1970COX/PIL	J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970	10.1002/bbpc.19700740727
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
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1979Har/Lau:619	Harmony, Laurie, Kuczkowski, et.al., Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722	10.1063/1.555605
NISThydrocarbon	NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)	10.18434/T4PC70
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
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

Bond Type	Count
C=C	1
C-C	3
H-C	6

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Experimental data for C4H6 (Cyclobutene)

Experimental data for C₄H₆ (Cyclobutene)