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

All data (experiment and calculated) in the CCCBDB for CD3Cl (methyl chloride d3)

Other names

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   343  
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   344  
HOMO-LUMO Energies HOMO energies   343  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  343  
Internal Coordinates bond lengths bond angles  343 
Products of moments of inertia moments of inertia  334 
Rotational Constants rotational constants  342 
Point Group  345 
Vibrations Vibrational Frequencies vibrations x341x
Vibrational Intensities  305 
Zero-point energies x341x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   201  
Dipole dipole  269 
Quadrupole quadrupole  238 
Polarizability polarizability  201 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1