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

All data (experiment and calculated) in the CCCBDB for C2Cl2 (dichloroacetylene)

INChI
InChI=1/C2Cl2/c3-1-2-4

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   224  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K  206 
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity  190 
Heat Capacity (Cp) Heat capacity  190 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  193 
Point Group  196 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  190 
Zero-point energies x194x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  159 
Quadrupole quadrupole  158 
Polarizability polarizability  80 
Other results Spin   11  
Number of basis functions   32  
Diagnostics   5  
Conformations   1