CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	145.20	0.80	kJ mol^-1	1970COX/PIL
Hfg(0K)	159.00	0.80	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	283.16		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.53		kJ mol^-1	TRC
Heat Capacity (298.15K)	78.02		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'	2916		Shim
2	A₁'	2240		Shim
3	A₁'	1380		Shim
4	A₁'	725		Shim
6	A₂"	2938		Shim
7	A₂"	1382		Shim
8	A₂"	1152		Shim
9	E'	2973		Shim
10	E'	1456		Shim
11	E'	1054		Shim
12	E'	213		Shim
13	E"	2966		Shim
14	E"	1448		Shim
15	E"	1029		Shim
16	E"	371		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.116		3	5			1976Hellwege(II/7)
rCC	1.468		1	3			1976Hellwege(II/7)
rCC	1.214		1	2			1976Hellwege(II/7)
aHCC	110.7		1	3	5		1976Hellwege(II/7)
aHCH	108.21		1	3	5		1976Hellwege(II/7)	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.6070
C2	0.0000	0.0000	-0.6070
C3	0.0000	0.0000	2.0750
C4	0.0000	0.0000	-2.0750
H5	0.0000	1.0440	2.4695
H6	-0.9041	-0.5220	2.4695
H7	0.9041	-0.5220	2.4695
H8	0.0000	1.0440	-2.4695
H9	0.9041	-0.5220	-2.4695
H10	-0.9041	-0.5220	-2.4695

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2140	1.4680	2.6820	2.1351	2.1351	2.1351	3.2488	3.2488	3.2488
C2	1.2140		2.6820	1.4680	3.2488	3.2488	3.2488	2.1351	2.1351	2.1351
C3	1.4680	2.6820		4.1500	1.1160	1.1160	1.1160	4.6628	4.6628	4.6628
C4	2.6820	1.4680	4.1500		4.6628	4.6628	4.6628	1.1160	1.1160	1.1160
H5	2.1351	3.2488	1.1160	4.6628		1.8082	1.8082	4.9390	5.2595	5.2595
H6	2.1351	3.2488	1.1160	4.6628	1.8082		1.8082	5.2595	5.2595	4.9390
H7	2.1351	3.2488	1.1160	4.6628	1.8082	1.8082		5.2595	4.9390	5.2595
H8	3.2488	2.1351	4.6628	1.1160	4.9390	5.2595	5.2595		1.8082	1.8082
H9	3.2488	2.1351	4.6628	1.1160	5.2595	5.2595	4.9390	1.8082		1.8082
H10	3.2488	2.1351	4.6628	1.1160	5.2595	4.9390	5.2595	1.8082	1.8082

	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	180.000	C1	C3	H5	110.700
C1	C3	H6	110.700	C1	C3	H7	110.700
C2	C1	C3	180.000	C2	C4	H8	110.700
C2	C4	H9	110.700	C2	C4	H10	110.700
H5	C3	H6	108.215	H5	C3	H7	108.215
H6	C3	H7	108.215	H8	C4	H9	108.215
H8	C4	H10	108.215	H9	C4	H10	108.215

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	DT	D_3h	0	1

squib	reference	DOI
1970COX/PIL	J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970	10.1002/bbpc.19700740727
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.
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	6
C-C	2
C#C	1

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Experimental data for CH3CCCH3 (2-Butyne)

Experimental data for CH₃CCCH₃ (2-Butyne)