return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for AlH3+ (aluminum trihydride cation)

1907021335
INChI
InChI=1S/Al.3H/q+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      
Enthalpy 0K enthalpy of formation      
Energy 0K   345  
Energy 298.15K   194  
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   350  
HOMO-LUMO Energies HOMO energies   340  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  364  
Internal Coordinates bond lengths bond angles  364 
Products of moments of inertia moments of inertia  315 
Rotational Constants rotational constants  321 
Point Group  358 
Vibrations Vibrational Frequencies vibrations  312 
Vibrational Intensities  282 
Zero-point energies  312 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   193  
Dipole dipole  218 
Quadrupole quadrupole  209 
Polarizability polarizability  341 
Other results Spin   355  
Number of basis functions   132  
Conformations   2 x