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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   258  
Energy 298.15K   246  
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   239  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x219  
Internal Coordinates bond lengths bond angles x219x
Products of moments of inertia moments of inertia x225x
Rotational Constants rotational constants x231x
Point Group  240 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  221 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  136 
Quadrupole quadrupole x136x
Polarizability polarizability  137 
Other results Spin   11  
Number of basis functions   32  
Diagnostics   1  
Conformations   1