CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	109.20	0.60	kJ mol^-1	1970COX/PIL
Hfg(0K)	124.50	0.60	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	278.78		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	15.13		kJ mol^-1	TRC
Heat Capacity (298.15K)	79.81		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	A_g	3087		Shim
2	A_g	3003		Shim
3	A_g	2992		Shim
4	A_g	1630		Shim
5	A_g	1438		Shim
6	A_g	1280		Shim
7	A_g	1196		Shim
8	A_g	894		Shim
9	A_g	512		Shim
10	A_u	1013		Shim
11	A_u	908		Shim
12	A_u	522		Shim
13	A_u	162		Shim
14	B_g	976		Shim
15	B_g	912		Shim
16	B_g	770		Shim
17	B_u	3101		Shim
18	B_u	3055		Shim
19	B_u	2984		Shim
20	B_u	1596		Shim
21	B_u	1381		Shim
22	B_u	1294		Shim
23	B_u	990		Shim
24	B_u	301		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.476		1	2			1966Herzberg
rCC	1.337		1	3			1966Herzberg
aCCC	122.9		2	1	3		1966Herzberg

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	H5
C2	C4
C2	H6
C3	H7
C3	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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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_g	C_2h	True							C_2h	0	3
1	2	¹A	C₂	False							C₂	1	3

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
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
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

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Experimental data for CH2CHCHCH2 (1,3-Butadiene)

Experimental data for CH₂CHCHCH₂ (1,3-Butadiene)