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

All data (experiment and calculated) in the CCCBDB for AlCl+ (aluminum monochloride cation)


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   233  
Energy 298.15K   205  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x200x
Entropy at any temperature   200  
Integrated Heat Capacity integrated heat capacity  200 
Heat Capacity (Cp) Heat capacity  200 
Nuclear Repulsion Energy   227  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  227  
Internal Coordinates bond lengths bond angles  227 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  226 
Point Group  228 
Vibrations Vibrational Frequencies vibrations  225 
Vibrational Intensities  210 
Zero-point energies  225 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   118  
Dipole dipole  130 
Quadrupole quadrupole  128 
Polarizability polarizability  131 
Other results Spin   225  
Number of basis functions   36  
Diagnostics   1  
Conformations   1