CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-12.50	0.80	kJ mol^-1	1970COX/PIL
Hfg(0K)		0.80	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	296.33		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	17.51		kJ mol^-1	TRC
Heat Capacity (298.15K)	87.67		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	3011		1974sve/kov
2	A_g	2954		1974sve/kov
3	A_g	2874		1974sve/kov
4	A_g	1680		1974sve/kov
5	A_g	1457		1974sve/kov
6	A_g	1385		1974sve/kov
7	A_g	1309		1974sve/kov
8	A_g	1146		1974sve/kov
9	A_g	866		1974sve/kov
10	A_g	501		1974sve/kov
11	A_u	2960		1974sve/kov
12	A_u	1449		1974sve/kov
13	A_u	1057		1974sve/kov
14	A_u	964		1974sve/kov
15	A_u	224		1974sve/kov
17	B_g	2954		1974sve/kov
18	B_g	1457		1974sve/kov
19	B_g	1039		1974sve/kov
20	B_g	750		1974sve/kov
22	B_u	3021		1974sve/kov
23	B_u	2960		1974sve/kov
24	B_u	2899		1974sve/kov
25	B_u	1449		1974sve/kov
26	B_u	1393		1974sve/kov
27	B_u	1311		1974sve/kov
28	B_u	1072		1974sve/kov
29	B_u	987		1974sve/kov
30	B_u	261		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.508		1	3			1976Hellwege(II/7)
rCC	1.347		1	2			1976Hellwege(II/7)
aCCC	123.8		1	2	4		1976Hellwege(II/7)

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

Atom 1	Atom 2
C1	C2
C1	C3
C1	H5
C2	C4
C2	H6
C3	H7
C3	H9
C3	H10
C4	H8
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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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_g	C_2h	True				0.000	NSRDS-NBS10		C_2h	0	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
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
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
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 CH3CHCHCH3 (2-Butene, (E)-)

Experimental data for CH₃CHCHCH₃ (2-Butene, (E)-)