return to home page

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

All data (experiment and calculated) in the CCCBDB for NaF (sodium fluoride)

Other names
Alcoa sodium fluoride; Antibulit; Checkmate; FDA 0101; Floridine; Florocid; Fluonatril; Fluoraday; Fluorid sodny; Fluoride, sodium; Fluorident; Fluorinse; Fluorol; Fluorure de sodium; Flura; Flura Drops; Flurexal; Flursol; Flux; Fungol B; Gel II; Karidium; Koreberon; Les-Cav; Liquiflur; Luride; Minute-Gel; NCI-C55221; Ossalin; Ossin; Osteopor-F; Pediaflor; Pergantene; Roach salt; Sodium flouride; Sodium Fluoride; Sodium fluoride (Na2F2); Sodium fluoride (NaF); Sodium fluoride cyclic dimer; Sodium fluorure; Sodium hydrofluoride; Sodium monofluoride; t-Fluoride; Zymafluor; Xaridium; Villiaumite;
INChI
InChI=1/FH.Na/h1H;/q;+1/p-1

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   257  
Energy 298.15K   222  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x222x
Entropy (298.15K) entropy x186x
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity x186x
Nuclear Repulsion Energy   221  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x193  
Internal Coordinates bond lengths bond angles x193x
Products of moments of inertia moments of inertia x212x
Rotational Constants rotational constants x215x
Point Group  223 
Vibrations Vibrational Frequencies vibrations x215x
Vibrational Intensities  195 
Zero-point energies x215x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x152x
Quadrupole quadrupole x146x
Polarizability polarizability  133 
Other results Spin   10  
Number of basis functions   5  
Diagnostics   5  
Conformations   1