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

All data (experiment and calculated) in the CCCBDB for C2F2 (difluoroacetylene)

Other names
Acetylene, difluoro-; Ethyne, difluoro-; Difluoroethyne; 1,2-Difluoroacetylene; 1,2-difluoroethyne;
INChI
InChI=1/C2F2/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   251  
Energy 298.15K   240  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy x200x
Entropy at any temperature   200  
Integrated Heat Capacity integrated heat capacity  200 
Heat Capacity (Cp) Heat capacity  200 
Nuclear Repulsion Energy   224  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  211  
Internal Coordinates bond lengths bond angles x211x
Products of moments of inertia moments of inertia  220 
Rotational Constants rotational constants  226 
Point Group  226 
Vibrations Vibrational Frequencies vibrations x227x
Vibrational Intensities  208 
Zero-point energies x227x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   221  
Dipole dipole  136 
Quadrupole quadrupole  135 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1