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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH2CHCHCH2 (1,3-Butadiene)

Other names
α,γ-Butadiene; 1,3-Butadiene; (E)-CH2=CHCH=CH2; Biethylene; Bivinyl; Buta-1,3-dieen; Buta-1,3-dien; Buta-1,3-diene; Butadieen; Butadien; Butadiene; Divinyl; Erythrene; NCI-C50602; Pyrrolylene; trans-Butadiene; Vinylethylene; alpha,gamma-Butadiene; 1,3butadiene;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   556  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K x218x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   519  
HOMO-LUMO Energies HOMO energies   487  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians  488  
Internal Coordinates bond lengths bond angles x488x
Products of moments of inertia moments of inertia  497 
Rotational Constants rotational constants  509 
Point Group  509 
Vibrations Vibrational Frequencies vibrations x503x
Vibrational Intensities  479 
Zero-point energies x503x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   359  
Dipole dipole  422 
Quadrupole quadrupole  388 
Polarizability polarizability  336 
Other results Spin   0  
Number of basis functions   33  
Diagnostics   5  
Conformations   2 x