CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	162.30	0.60	kJ mol^-1	1970COX/PIL
Hfg(0K)	175.80	0.60	kJ mol^-1	1970COX/PIL
Entropy (298.15K)	292.55		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.40		kJ mol^-1	TRC
Heat Capacity (298.15K)	79.48		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'	3061		1974sve/kov
2	A'	3010		1974sve/kov
3	A'	2965		1974sve/kov
4	A'	2905		1974sve/kov
5	A'	1970		1974sve/kov
6	A'	1453		1974sve/kov
7	A'	1437		1974sve/kov
8	A'	1389		1974sve/kov
9	A'	1330		1974sve/kov
10	A'	1132		1974sve/kov
11	A'	1074		1974sve/kov
12	A'	876		1974sve/kov
13	A'	859		1974sve/kov
14	A'	555		1974sve/kov
15	A'	210		1974sve/kov
16	A"	3061		1974sve/kov
17	A"	2965		1974sve/kov
18	A"	1453		1974sve/kov
19	A"	1110		1974sve/kov
20	A"	1011		1974sve/kov
21	A"	842		1974sve/kov
22	A"	523		1974sve/kov
23	A"	322		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.314		1	2			1992Kuchitsu(II/21)	from end
rCC	1.301		2	3			1992Kuchitsu(II/21)
rCC	1.515		3	4			1992Kuchitsu(II/21)
aCCC	179.5		1	3	2		1992Kuchitsu(II/21)
aCCC	124		2	3	4		1992Kuchitsu(II/21)

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

Atom 1	Atom 2
C1	C2
C1	H5
C1	H6
C2	C3
C3	C4
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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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^'	C_s	True				0.400	NISThydrocarbon	μ_b = 0.070(1), μ_c = 0.394(2)	C_s	2	3

squib	reference	DOI
1957Lid/Man:874	Lide, D.; Mann, D.E. "Microwave Spectra of Molecules Exhibiting Internal Rotation. II. Methylallene." Journal of Chemical Physics. 27, 874-877 (1957)	10.1063/1.1743868
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
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
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 CH2CCHCH3 (1,2-Butadiene)

Experimental data for CH₂CCHCH₃ (1,2-Butadiene)