return to home page

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

All data (experiment and calculated) in the CCCBDB for FHF- (FHF-)

INChI

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   311  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   310  
HOMO-LUMO Energies HOMO energies   310  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  310  
Internal Coordinates bond lengths bond angles  310 
Products of moments of inertia moments of inertia  296 
Rotational Constants rotational constants  302 
Point Group  311 
Vibrations Vibrational Frequencies vibrations x301x
Vibrational Intensities  276 
Zero-point energies x301x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   189  
Dipole dipole  193 
Quadrupole quadrupole  190 
Polarizability polarizability  178 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1