CCCBDB listing of experimental data page 2

Other names
Cyclopropane,ethenyl-; Cyclopropylethylene; Ethenylcyclopropane; Vinylcyclopropane;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C5H8/c1-2-5-3-4-5/h2,5H,1,3-4H2	YIWFBNMYFYINAD-UHFFFAOYSA-N	C=CC1CC1	Vinylcyclopropane

State	Conformation
¹A^'	CS

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	131.20	1.40	kJ mol^-1	webbook
Hfg(0K)		1.40	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description

Calculated vibrational frequencies for C₅H₈ (Ethenylcyclopropane).

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment
0.50909	0.10212	0.09811	NISThydrocarbon

Calculated rotational constants for C₅H₈ (Ethenylcyclopropane).

Product of moments of inertia
939312.8	amu³Å⁶		4.301086781493E-114	gm³ cm⁶

Geometric Data
picture of Ethenylcyclopropane

Point Group C_s

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.475		1	2			1976Hellwege(II/7)	out of ring
rCC	1.522		1	4			1976Hellwege(II/7)	average, ring
rCC	1.334		2	3			1976Hellwege(II/7)
rCH	1.099		1	6			1976Hellwege(II/7)	weighted average
aHCC	119.7		3	2	7		1976Hellwege(II/7)	!assumed
aHCC	116.8		1	4	10		1976Hellwege(II/7)	!assumed
aCCC	120.1		2	1	4		1976Hellwege(II/7)	ring out
aCCC	126.2		1	2	3		1976Hellwege(II/7)

These cartesians were determined using some assumed coordinate values. Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	1.4544	0.7624	-0.0476
C2	1.4591	-0.7586	-0.1025
C3	0.2363	-0.0198	0.4223
C4	-1.0082	0.0064	-0.3689
C5	-2.2508	-0.0092	0.1162
H6	2.1049	1.2332	0.7027
H7	1.4063	1.2928	-1.0090
H8	1.4140	-1.2186	-1.0995
H9	2.1127	-1.2781	0.6121
H10	0.0368	-0.0239	1.5031
H11	-0.9023	0.1374	-1.4549
H12	-2.4107	-0.0447	1.2029
H13	-3.1053	0.0137	-0.5745

Atom - Atom Distances bond lengths

Distances in Å

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5220	1.5220	2.5960	3.7882	1.0990	1.0990	2.2434	2.2434	2.2434	2.8151	4.1417	4.6507
C2	1.5220		1.5220	2.5969	3.7911	2.2434	2.2434	1.0990	1.0990	2.2672	2.8649	4.1459	4.6533
C3	1.5220	1.5220		1.4750	2.5059	2.2672	2.2672	2.2672	2.2672	1.0990	2.2012	2.7597	3.4873
C4	2.5960	2.5969	1.4750		1.3340	3.5136	2.8097	2.8110	3.5146	2.1442	1.0990	2.1072	2.1072
C5	3.7882	3.7911	2.5059	1.3340		4.5672	4.0417	4.0462	4.5712	2.6752	2.0757	1.0990	1.0990
H6	1.0990	2.2434	2.2672	3.5136	4.5672		1.8497	3.1204	2.5130	2.5492	3.8600	4.7195	5.5014
H7	1.0990	2.2434	2.2672	2.8097	4.0417	1.8497		2.5130	3.1204	3.1496	2.6197	4.6098	4.7095
H8	2.2434	1.0990	2.2672	2.8110	4.0462	3.1204	2.5130		1.8497	3.1777	2.7074	4.6160	4.7137
H9	2.2434	1.0990	2.2672	3.5146	4.5712	2.5130	3.1204	1.8497		2.5838	3.9200	4.7256	5.5049
H10	2.2434	2.2672	1.0990	2.1442	2.6752	2.5492	3.1496	3.1777	2.5838		3.1077	2.4658	3.7670
H11	2.8151	2.8649	2.2012	1.0990	2.0757	3.8600	2.6197	2.7074	3.9200	3.1077		3.0615	2.3757
H12	4.1417	4.1459	2.7597	2.1072	1.0990	4.7195	4.6098	4.6160	4.7256	2.4658	3.0615		1.9093
H13	4.6507	4.6533	3.4873	2.1072	1.0990	5.5014	4.7095	4.7137	5.5049	3.7670	2.3757	1.9093

Calculated geometries for C₅H₈ (Ethenylcyclopropane).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H7	25.930
C1	C4	C5	147.350	C1	C4	H10	55.509
C1	C4	H11	89.778	C1	C5	C4	21.698
C1	C5	H12	101.046	C1	C5	H13	136.811
C2	C1	C4	72.989	C2	C1	C5	78.523
C2	C1	H6	116.800	C2	C3	H8	25.114
C2	C3	H9	25.114	C3	C2	H7	71.129
C4	C1	H6	140.423	C4	C5	H12	119.700
C4	C5	H13	119.700	C5	C1	H6	129.545
C5	C4	H10	97.834	C5	C4	H11	116.780
H8	C3	H9	48.149	H10	C4	H11	144.830
H12	C5	H13	120.600

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	8
C-C	4
C=C	1

Connectivity

Atom 1	Atom 2
C1	C2
C1	C4
C1	C5
C1	H6
C2	C3
C2	H7
C3	H8
C3	H9
C4	C5
C4	H10
C4	H11
C5	H12
C5	H13

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A^'

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
8.700		9.150		webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

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	0.486		0.110	0.502	NISThydrocarbon	x=a, z=c	C_s	2	3

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₅H₈ (Ethenylcyclopropane).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						C_s	2	3

Calculated electric quadrupole moments for C₅H₈ (Ethenylcyclopropane).

References
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squib	reference	DOI
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Got a better number? Please email us at [email protected]

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Experimental data for C5H8 (Ethenylcyclopropane)

Experimental data for C₅H₈ (Ethenylcyclopropane)