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

All data (experiment and calculated) in the CCCBDB for CD3F (methylfluoride-d3)

Other names
Fluoromethane-d3;
INChI
InChI=1S/CH3F/c1-2/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   320  
Energy 298.15K   9  
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   321  
HOMO-LUMO Energies HOMO energies   321  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  0  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  311 
Rotational Constants rotational constants  318 
Point Group  322 
Vibrations Vibrational Frequencies vibrations x0x
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
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   28  
Diagnostics   0  
Conformations   1