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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   261  
Energy 298.15K   241  
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   234  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  221  
Internal Coordinates bond lengths bond angles x221x
Products of moments of inertia moments of inertia  228 
Rotational Constants rotational constants  235 
Point Group  236 
Vibrations Vibrational Frequencies vibrations x236x
Vibrational Intensities  217 
Zero-point energies x236x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   227  
Dipole dipole  141 
Quadrupole quadrupole  138 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1