CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	185.40	0.88	kJ mol^-1	webbook	0K from TRC
Hfg(0K)	191.60	0.88	kJ mol^-1	webbook	0K from TRC
Entropy (298.15K)	248.47		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	60.73		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	3334		Shim
2	A₁	2918		Shim
3	A₁	2124		Shim
4	A₁	1382		Shim
5	A₁	931		Shim
6	E	3008		Shim
7	E	1452		Shim
8	E	1053		Shim
9	E	633		Shim
10	E	328		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.096		1	5			1973Dun/McK:232	CH3 end
rCH	1.060		3	4			1973Dun/McK:232	CH end
rCC	1.460		1	2			1973Dun/McK:232
rCC	1.207		2	3			1973Dun/McK:232
aHCH	108.28		5	1	6		1966Herzberg
aHCC	110.63		2	1	5		1973Dun/McK:232	from symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.2455
C2	0.0000	0.0000	0.2135
C3	0.0000	0.0000	1.4195
H4	0.0000	0.0000	2.4755
H5	0.0000	1.0465	-1.6003
H6	0.9063	-0.5232	-1.6003
H7	-0.9063	-0.5232	-1.6003

	C1	C2	C3	H4	H5	H6	H7
C1		1.4590	2.6650	3.7210	1.1050	1.1050	1.1050
C2	1.4590		1.2060	2.2620	2.0941	2.0941	2.0941
C3	2.6650	1.2060		1.0560	3.1960	3.1960	3.1960
H4	3.7210	2.2620	1.0560		4.2080	4.2080	4.2080
H5	1.1050	2.0941	3.1960	4.2080		1.8126	1.8126
H6	1.1050	2.0941	3.1960	4.2080	1.8126		1.8126
H7	1.1050	2.0941	3.1960	4.2080	1.8126	1.8126

	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	180.000	C2	C1	H5	108.730
C2	C1	H6	108.730	C2	C1	H7	108.730
C2	C3	H4	180.000	H5	C1	H6	110.202
H5	C1	H7	110.202	H6	C1	H7	110.202

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_3v	True				0.780	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1973Dun/McK:232	JL Duncan, DC McKean, PD Mallinson, RD McCulloch " Infrared Spectra of CHD2Cl and CHD2CCH and the geometries of Methyl Chloride and Propyne" J. Mol. Spec. 46, 232-239, 1973	10.1016/0022-2852(73)90039-8
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
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	4
C-C	1
C#C	1

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Experimental data for CH3CCH (propyne)

Experimental data for CH₃CCH (propyne)