return to home page

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

All data (experiment and calculated) in the CCCBDB for AsF3 (Arsenic trifluoride)

Other names
Arsenous fluoride; Arsenic fluoride; Trifluoroarsine; Arsenious fluoride; Arsenic(III) fluoride;
INChI
InChI=1S/AsF3/c2-1(3)4

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   229  
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   224  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  223  
Internal Coordinates bond lengths bond angles  223 
Products of moments of inertia moments of inertia  215 
Rotational Constants rotational constants  220 
Point Group  225 
Vibrations Vibrational Frequencies vibrations  219 
Vibrational Intensities  207 
Zero-point energies  219 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   126  
Dipole dipole x130x
Quadrupole quadrupole  126 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1