CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	190.90	1.10	kJ mol^-1	1970COX/PIL
Hfg(0K)	198.40	1.10	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	243.77		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	59.03		J K^-1 mol^-1	TRC

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	3015		Shim
2	A₁	1443		Shim
3	A₁	1073		Shim
4	B₁	865		Shim
5	B₂	3007		Shim
6	B₂	1957		Shim
7	B₂	1398		Shim
8	E	3086		Shim
9	E	999		Shim
10	E	841		Shim
11	E	355		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.308		1	2			1966Herzberg
rCH	1.087		2	4			1966Herzberg
aHCH	118.2		4	2	5		1966Herzberg
aHCC	120.9		1	2	4		1966Herzberg	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
C2	0.0000	0.0000	1.3080
C3	0.0000	0.0000	-1.3080
H4	0.0000	0.9327	1.8662
H5	0.0000	-0.9327	1.8662
H6	0.9327	0.0000	-1.8662
H7	-0.9327	0.0000	-1.8662

	C1	C2	C3	H4	H5	H6	H7
C1		1.3080	1.3080	2.0863	2.0863	2.0863	2.0863
C2	1.3080		2.6160	1.0870	1.0870	3.3084	3.3084
C3	1.3080	2.6160		3.3084	3.3084	1.0870	1.0870
H4	2.0863	1.0870	3.3084		1.8654	3.9587	3.9587
H5	2.0863	1.0870	3.3084	1.8654		3.9587	3.9587
H6	2.0863	3.3084	1.0870	3.9587	3.9587		1.8654
H7	2.0863	3.3084	1.0870	3.9587	3.9587	1.8654

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.900	C1	C2	H5	120.900
C1	C3	H6	120.900	C1	C3	H7	120.900
C2	C1	C3	180.000	H4	C2	H5	118.200
H6	C3	H7	118.200

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_2d	True				0.000	NSRDS-NBS10		D_2d	0	1

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1970COX/PIL	J.D. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds" Academic Press, London, 1970	10.1002/bbpc.19700740727
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
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
C=C	2
H-C	4

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Experimental data for CH2CCH2 (allene)

Experimental data for CH₂CCH₂ (allene)