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

All data (experiment and calculated) in the CCCBDB for H2CCCCH2 (Butatriene)

INChI
InChI=1/C4H4/c1-3-4-2/h1-2H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   260  
Energy 298.15K   227  
Atomization Enthalpy 298.15K  215 
Atomization Enthalpy 0K  220 
Entropy (298.15K) entropy  190 
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity  190 
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   221  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x217x
Rotational Constants rotational constants x221x
Point Group  223 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  211 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole  183 
Quadrupole quadrupole  178 
Polarizability polarizability  100 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1