return to home page

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

All data (experiment and calculated) in the CCCBDB for SiH3CCl3 ((trichloromethyl)silane)

INChI
InChI=1S/CH3Cl3Si/c2-1(3,4)5/h5H3

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   435  
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   436  
HOMO-LUMO Energies HOMO energies   391  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  429  
Internal Coordinates bond lengths bond angles  429 
Products of moments of inertia moments of inertia  421 
Rotational Constants rotational constants  429 
Point Group  437 
Vibrations Vibrational Frequencies vibrations  366 
Vibrational Intensities  341 
Zero-point energies  366 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   255  
Dipole dipole  327 
Quadrupole quadrupole  281 
Polarizability polarizability  223 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1