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

All data (experiment and calculated) in the CCCBDB for HCCF (Fluoroacetylene)

Other names
Ethyne, fluoro-; Fluoroethyne; Monofluoroacetylene; Acetylene, fluoro-;
INChI
InChI=1/C2HF/c1-2-3/h1H

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   272  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K  216 
Entropy (298.15K) entropy x207x
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity  207 
Heat Capacity (Cp) Heat capacity  207 
Nuclear Repulsion Energy   253  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x233  
Internal Coordinates bond lengths bond angles x233x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x244x
Point Group  254 
Vibrations Vibrational Frequencies vibrations x245x
Vibrational Intensities  234 
Zero-point energies x245x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole x145x
Quadrupole quadrupole x143x
Polarizability polarizability  143 
Other results Spin   9  
Number of basis functions   31  
Diagnostics   1  
Conformations   1