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

All data (experiment and calculated) in the CCCBDB for AsF (Arsenic monofluoride)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   594  
Energy 298.15K   18  
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   590  
HOMO-LUMO Energies HOMO energies   361  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x590  
Internal Coordinates bond lengths bond angles x590x
Products of moments of inertia moments of inertia x576x
Rotational Constants rotational constants x589x
Point Group  592 
Vibrations Vibrational Frequencies vibrations x587x
Vibrational Intensities  521 
Zero-point energies x587x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 344  
Electrostatics Atom charges   336  
Dipole dipole  402 
Quadrupole quadrupole  367 
Polarizability polarizability  265 
Other results Spin   20  
Number of basis functions   52  
Diagnostics   0  
Conformations   1