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

All data (experiment and calculated) in the CCCBDB for Al2H6 (dialane)


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   331  
Energy 298.15K   10  
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   332  
HOMO-LUMO Energies HOMO energies   293  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  327  
Internal Coordinates bond lengths bond angles  327 
Products of moments of inertia moments of inertia  319 
Rotational Constants rotational constants  327 
Point Group  333 
Vibrations Vibrational Frequencies vibrations  326 
Vibrational Intensities  293 
Zero-point energies  326 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   193  
Dipole dipole  259 
Quadrupole quadrupole  231 
Polarizability polarizability  193 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1