CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-0.50	kJ mol^-1	TRC
Hfg(0K)	20.40	kJ mol^-1	TRC
Entropy (298.15K)	307.86	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	17.12	kJ mol^-1	TRC
Heat Capacity (298.15K)	85.56	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'	3086		1974sve/kov
2	A'	2998		1974sve/kov
3	A'	2998		1974sve/kov
4	A'	2970		1974sve/kov
5	A'	2908		1974sve/kov				renumbered for comparisons
6	A'	2851		1974sve/kov				renumbered for comparisons
7	A'	1645		1974sve/kov				renumbered for comparisons
8	A'	1457		1974sve/kov				renumbered for comparisons
9	A'	1450		1974sve/kov				renumbered for comparisons
10	A'	1420		1974sve/kov				renumbered for comparisons
11	A'	1390		1974sve/kov				renumbered for comparisons
12	A'	1307		1974sve/kov				renumbered for comparisons
13	A'	1294		1974sve/kov				renumbered for comparisons
14	A'	1174		1974sve/kov				renumbered for comparisons
15	A'	1073		1974sve/kov				renumbered for comparisons
16	A'	980		1974sve/kov				renumbered for comparisons
17	A'	853		1974sve/kov				renumbered for comparisons
18	A'	437		1974sve/kov				renumbered for comparisons
19	A'	320		1974sve/kov				renumbered for comparisons
20	A"	2970		1974sve/kov				renumbered for comparisons
21	A"	2925		1974sve/kov				renumbered for comparisons
22	A"	1457		1974sve/kov				renumbered for comparisons
23	A"	1264		1974sve/kov				renumbered for comparisons
24	A"	1020		1974sve/kov				renumbered for comparisons
25	A"	993		1974sve/kov				renumbered for comparisons
26	A"	912		1974sve/kov				renumbered for comparisons
27	A"	788		1974sve/kov				renumbered for comparisons
28	A"	623		1974sve/kov				renumbered for comparisons
29	A"	282		1974sve/kov
30	A"	237		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.342		3	4			1976Hellwege(II/7)
rCC	1.493		2	3			1976Hellwege(II/7)	closest to =
rCC	1.536		1	2			1976Hellwege(II/7)	farthest from =
rCH	1.090		3	5			1976Hellwege(II/7)	!assumed for vinyl
rCH	1.095		1	6			1976Hellwege(II/7)	!assumed for ethyl
aCCC	125.4		2	3	4		1976Hellwege(II/7)
aCCC	112.1		1	2	3		1976Hellwege(II/7)
aHCC	117.1		2	3	5		1976Hellwege(II/7)	middle C has =
aHCC	110.3		2	1	6		1976Hellwege(II/7)	from end
aHCH	105.7	1	9	2	10		1976Hellwege(II/7)
dCCCC	119.9	0.5	1	2	3	4	1976Hellwege(II/7)

Bond Type	Count
H-C	8
C-C	2
C=C	1

Atom 1	Atom 2
C1	C2
C1	H6
C1	H7
C1	H8
C2	C3
C2	H9
C2	H10
C3	C4
C3	H5
C4	H11
C4	H12

	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	C₁	True	0.345	0.081	0.059	0.359	NISThydrocarbon	μ_a=0.345(7), μ_b= 0.081(11), μ_c=0.059(16)	C₁	3	5

squib	reference	DOI
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
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
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 CH2CHCH2CH3 (1-Butene)

Experimental data for CH₂CHCH₂CH₃ (1-Butene)