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

All data (experiment and calculated) in the CCCBDB for SiCl3CH3 (methyltrichlorosilane)

Other names
Silane, trichloromethyl-; Monomethyltrichlorosilane; Trichloromethylsilane; Methylsilicochloroform; Silane, methyltrichloro-; UN 1250;
INChI
InChI=1S/CH3Cl3Si/c1-5(2,3)4/h1H3

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   311  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   312  
HOMO-LUMO Energies HOMO energies   312  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  312  
Internal Coordinates bond lengths bond angles x312x
Products of moments of inertia moments of inertia  300 
Rotational Constants rotational constants x308x
Point Group  313 
Vibrations Vibrational Frequencies vibrations  308 
Vibrational Intensities  286 
Zero-point energies  308 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  258 
Quadrupole quadrupole  230 
Polarizability polarizability  194 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1