return to home page

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

All data (experiment and calculated) in the CCCBDB for AsO2 (Aresenic dioxide)

INChI
InChI=1S/AsO2/c2-1-3

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   347  
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   347  
HOMO-LUMO Energies HOMO energies   347  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  347  
Internal Coordinates bond lengths bond angles  347 
Products of moments of inertia moments of inertia  340 
Rotational Constants rotational constants  346 
Point Group  348 
Vibrations Vibrational Frequencies vibrations  345 
Vibrational Intensities  299 
Zero-point energies  345 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   206  
Dipole dipole  268 
Quadrupole quadrupole  237 
Polarizability polarizability  193 
Other results Spin   347  
Number of basis functions   25  
Diagnostics   0  
Conformations   1