return to home page

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

All data (experiment and calculated) in the CCCBDB for SiCl3+ (trichlorosilyl cation)

INChI
InChI=1S/Cl3Si/c1-4(2)3/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   229  
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   226  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  225  
Internal Coordinates bond lengths bond angles  225 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  226 
Point Group  227 
Vibrations Vibrational Frequencies vibrations  225 
Vibrational Intensities  220 
Zero-point energies  225 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   133  
Dipole dipole  11 
Quadrupole quadrupole  138 
Polarizability polarizability  139 
Other results Spin   15  
Number of basis functions   31  
Diagnostics   1  
Conformations   1