CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	165.20	0.90	kJ mol^-1	1970COX/PIL
Hfg(0K)	178.90	0.90	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	290.50		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	15.92		kJ mol^-1	TRC
Heat Capacity (298.15K)	81.82		J K^-1 mol^-1	webbook
Barrier to Internal Rotation	12.7		kJ mol^-1	1989Gui/Dur:101	V3=1059.5, V6=-30.2 cm^-1

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	A'	3332		1995Bas/Bak:77
2	A'	2988		1995Bas/Bak:77
3	A'
4	A'
5	A'	2116		1995Bas/Bak:77
6	A'	1470		1995Bas/Bak:77
7	A'	1446		1995Bas/Bak:77
8	A'	1385		1995Bas/Bak:77
9	A'	1322		1995Bas/Bak:77
10	A'	1070		1995Bas/Bak:77
11	A'	1008		1995Bas/Bak:77
12	A'	840		1995Bas/Bak:77
13	A'	634		1995Bas/Bak:77
14	A'	509		1995Bas/Bak:77
15	A'	197		1995Bas/Bak:77
16	A"	2988		1995Bas/Bak:77
17	A"	2939		1995Bas/Bak:77
18	A"	1462		1995Bas/Bak:77
19	A"	1261		1995Bas/Bak:77
20	A"	1090		1995Bas/Bak:77
21	A"	782		1995Bas/Bak:77
22	A"	630		1995Bas/Bak:77
23	A"	344		1995Bas/Bak:77
24	A"	213		1995Bas/Bak:77

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.217		1	2			1995Bas/Bak:77
rCC	1.457		2	3			1995Bas/Bak:77
rCC	1.544		3	4			1995Bas/Bak:77
aCCC	111.9		2	3	4		1995Bas/Bak:77

Bond Type	Count
C#C	1
C-C	2
H-C	6

Atom 1	Atom 2
C1	C2
C1	H5
C2	C3
C3	C4
C3	H6
C3	H7
C4	H8
C4	H9
C4	H10

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

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	0.763	0.170		0.782	NISThydrocarbon	μ_a =0.763(3), μ_b = 0.170(4)	C_s	2	3

squib	reference	DOI
1970COX/PIL	J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970	10.1002/bbpc.19700740727
1983Lan/Sue:210	BM Landsberg, RD Suenram "1-BUTYNE MICROWAVE-SPECTRUM, BARRIER TO INTERNAL-ROTATION, AND MOLECULAR DIPOLE-MOMENT" J. Mol. Spect. 98(1) 210-220, 1983	10.1016/0022-2852(83)90215-1
1989Gui/Dur:101	GA Guirgis, JR Durig, S Bell "Torsional Transitions and Barrier to Internal rotation of 1-butyne" J. Mol. Struct. 196 (1989) 101-111	10.1016/0022-2860(89)85008-2
1995Bas/Bak:77	Bastiansen, Bakken, Kloster-Jensen, Samdal, and Trætteberg. A theoretical and experimental study of the molecular structure of 1-butyne. J. Mol. Struct. Vol. 352/353. pgs. 77-85.	10.1016/0022-2860(94)08527-O
HCP_Polar	TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)
NISThydrocarbon	NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html)	10.18434/T4PC70
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

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Experimental data for CHCCH2CH3 (1-Butyne)

Experimental data for CHCCH₂CH₃ (1-Butyne)