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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   243  
Energy 298.15K   226  
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   204  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x204x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x199x
Vibrational Intensities  196 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   171  
Dipole dipole  172 
Quadrupole quadrupole  169 
Polarizability polarizability  90 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1