return to home page

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

All data (experiment and calculated) in the CCCBDB for H2F2 (Hydrogen fluoride dimer)

Other names
Hydrogen fluoride dimer;
INChI
InChI=1/F2H2/c1-3-2/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 x    
Energy 0K   154  
Energy 298.15K   86  
Atomization Enthalpy 298.15K x85x
Atomization Enthalpy 0K x145x
Entropy (298.15K) entropy x51x
Entropy at any temperature   51  
Integrated Heat Capacity integrated heat capacity x51x
Heat Capacity (Cp) Heat capacity x48x
Nuclear Repulsion Energy   48  
HOMO-LUMO Energies HOMO energies   126  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  39  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  90 
Rotational Constants rotational constants  93 
Point Group  121 
Vibrations Vibrational Frequencies vibrations  43 
Vibrational Intensities  43 
Zero-point energies  43 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   104  
Dipole dipole  87 
Quadrupole quadrupole  40 
Polarizability polarizability  43 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1