CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	53.30	0.59	kJ mol^-1	TRC
Hfg(0K)	70.40	0.59	kJ mol^-1	TRC
Entropy (298.15K)	237.38		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.41		kJ mol^-1	TRC
Heat Capacity (298.15K)	55.60		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'	3038		Shim
2	A₁'	1479		Shim
3	A₁'	1188		Shim
4	A₁"	1126		Shim
5	A₂'	1070		Shim
6	A₂"	3103		Shim
7	A₂"	854		Shim
8	E'	3025		Shim
9	E'	1438		Shim
10	E'	1029		Shim
11	E'	866		Shim
12	E"	3082		Shim
13	E"	1188		Shim
14	E"	739		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.501		1	2			1998Kuc	re values
rCH	1.083		1	4			1998Kuc	re value
aHCH	114.5		4	1	7		1998Kuc	re value
aCCC	60		1	2	3		1998Kuc	b ysymmetry
aHCC	117.9		1	2	5		1998Kuc	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.8666	0.0000
C2	0.7505	-0.4333	0.0000
C3	-0.7505	-0.4333	0.0000
H4	0.0000	1.4525	0.9108
H5	1.2579	-0.7262	0.9108
H6	-1.2579	-0.7262	0.9108
H7	0.0000	1.4525	-0.9108
H8	1.2579	-0.7262	-0.9108
H9	-1.2579	-0.7262	-0.9108

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5010	1.5010	1.0830	2.2246	2.2246	1.0830	2.2246	2.2246
C2	1.5010		1.5010	2.2246	1.0830	2.2246	2.2246	1.0830	2.2246
C3	1.5010	1.5010		2.2246	2.2246	1.0830	2.2246	2.2246	1.0830
H4	1.0830	2.2246	2.2246		2.5158	2.5158	1.8217	3.1061	3.1061
H5	2.2246	1.0830	2.2246	2.5158		2.5158	3.1061	1.8217	3.1061
H6	2.2246	2.2246	1.0830	2.5158	2.5158		3.1061	3.1061	1.8217
H7	1.0830	2.2246	2.2246	1.8217	3.1061	3.1061		2.5158	2.5158
H8	2.2246	1.0830	2.2246	3.1061	1.8217	3.1061	2.5158		2.5158
H9	2.2246	2.2246	1.0830	3.1061	3.1061	1.8217	2.5158	2.5158

	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	60.000	C1	C2	H5	117.937
C1	C2	H8	117.937	C1	C3	C2	60.000
C1	C3	H6	117.937	C1	C3	H9	117.937
C2	C1	C3	60.000	C2	C1	H4	117.937
C2	C1	H7	117.937	C2	C3	H6	117.937
C2	C3	H9	117.937	C3	C1	H4	117.937
C3	C1	H7	117.937	C3	C2	H5	117.937
C3	C2	H8	117.937	H4	C1	H7	114.500
H5	C2	H8	114.500	H6	C3	H9	114.500

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^'	D_3h	True				0.000	NSRDS-NBS10		D_3h	0	1

squib	reference	DOI
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
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
H-C	6
C-C	3

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Experimental data for C3H6 (Cyclopropane)

Experimental data for C₃H₆ (Cyclopropane)