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

All data (experiment and calculated) in the CCCBDB for CH3F (Methyl fluoride)

Other names
Fluoromethane; Freon 41; Methane, fluoro-; Methyl fluoride; UN 2454;
INChI
InChI=1/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   294  
Energy 298.15K   261  
Atomization Enthalpy 298.15K x255x
Atomization Enthalpy 0K x255x
Entropy (298.15K) entropy x222x
Entropy at any temperature   222  
Integrated Heat Capacity integrated heat capacity x222x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   249  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x206  
Internal Coordinates bond lengths bond angles x206x
Products of moments of inertia moments of inertia x223x
Rotational Constants rotational constants x228x
Point Group  229 
Vibrations Vibrational Frequencies vibrations x227x
Vibrational Intensities x215x
Zero-point energies x227x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x178x
Quadrupole quadrupole x171x
Polarizability polarizability x161x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   6  
Conformations   1