CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	277.00	3.00	kJ mol^-1	TRC
Hfg(0K)	285.80	3.00	kJ mol^-1	TRC
Entropy (298.15K)	243.60		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	52.90		J K^-1 mol^-1	webbook

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	3158		1987Cra/Pra:1764
2	A₁	2909		1987Cra/Pra:1764
3	A₁	1653		1987Cra/Pra:1764
4	A₁	1483		1987Cra/Pra:1764
5	A₁	1110		1987Cra/Pra:1764
6	A₁	905		1987Cra/Pra:1764
7	A₂	996		1987Cra/Pra:1764
8	A₂	820		1987Cra/Pra:1764
9	B₁	2995		1987Cra/Pra:1764
10	B₁	1088		1987Cra/Pra:1764
11	B₁	569		1987Cra/Pra:1764
12	B₂	3124		1987Cra/Pra:1764
13	B₂	1043		1987Cra/Pra:1764
14	B₂	1011		1987Cra/Pra:1764
15	B₂	769		1987Cra/Pra:1764

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.509		1	2			1975Sti/Lau:1890
rCC	1.296		2	3			1975Sti/Lau:1890
rCH	1.072		2	4			1975Sti/Lau:1890	ethylenic
rCH	1.088		1	6			1975Sti/Lau:1890	methylenic
aCCC	50.84		2	1	3		1975Sti/Lau:1890
aHCC	149.85		2	3	5		1975Sti/Lau:1890
aHCH	114.57		6	1	7		1975Sti/Lau:1890
aCCC	64.58		1	2	3		1975Sti/Lau:1890	by symmetry
aHCC	145.57		1	3	5		1975Sti/Lau:1890	by symmetry
aHCC	119.22		2	1	6		1975Sti/Lau:1890	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.8628
C2	0.0000	0.6476	-0.5001
C3	0.0000	-0.6476	-0.5001
H4	0.0000	1.5745	-1.0386
H5	0.0000	-1.5745	-1.0386
H6	0.9154	0.0000	1.4509
H7	-0.9154	0.0000	1.4509

	C1	C2	C3	H4	H5	H6	H7
C1		1.5090	1.5090	2.4688	2.4688	1.0880	1.0880
C2	1.5090		1.2952	1.0720	2.2865	2.2503	2.2503
C3	1.5090	1.2952		2.2865	1.0720	2.2503	2.2503
H4	2.4688	1.0720	2.2865		3.1491	3.0846	3.0846
H5	2.4688	2.2865	1.0720	3.1491		3.0846	3.0846
H6	1.0880	2.2503	2.2503	3.0846	3.0846		1.8308
H7	1.0880	2.2503	2.2503	3.0846	3.0846	1.8308

	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	C3	64.585	C1	C2	H4	145.570
C1	C3	C2	64.585	C1	C3	H5	145.570
C2	C1	C3	50.830	C2	C1	H6	119.219
C2	C1	H7	119.219	C2	C3	H5	149.845
C3	C1	H6	119.219	C3	C1	H7	119.219
C3	C2	H4	149.845	H6	C1	H7	114.570

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				0.454	1959Kas/Mye:512-516	MW +-0.01	C_2v	1	2

squib	reference	DOI
1959Kas/Mye:512-516	PH Kasai, RJ Myers, DF Eggers, KB Wiberg "Microwave Spectrum, Structure, and Dipole Moment of Cyclopropene" J. Chem. Phys. 30, 512 (1959)	10.1063/1.1729978
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
1975Sti/Lau:1890	Stigliani, Laurie, Li, Microwave spectrum and structure of cyclopropene, J. of Chem. Phys, Vol. 62, #5, pgs. 1890-1892	10.1063/1.430674
1987Cra/Pra:1764	NC Craig, J Pranata, An Empirical Potential function for cyclopropene and Vibrational spectra of cycloproene-1,3-d2, J. Phys. Chem. 91(7), 1764, 1987	10.1021/j100291a018
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	2
C=C	1
H-C	4

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Experimental data for C3H4 (cyclopropene)

Experimental data for C₃H₄ (cyclopropene)