return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CH2F+ (fluoromethyl cation)

1907021335
Other names
Fluoromethylium;
INChI
InChI=1S/CH2F/c1-2/h1H2/q+1

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   633  
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   634  
HOMO-LUMO Energies HOMO energies   546  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  633  
Internal Coordinates bond lengths bond angles  633 
Products of moments of inertia moments of inertia  613 
Rotational Constants rotational constants  621 
Point Group  635 
Vibrations Vibrational Frequencies vibrations fun. 618x
Vibrational Intensities  543 
Zero-point energies  618 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   419  
Electronic States Electronic states   0  
Electrostatics Atom charges   350  
Dipole dipole  489 
Quadrupole quadrupole  398 
Polarizability polarizability  408 
Other results Spin   0  
Number of basis functions   69  
Conformations   1