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

All data (experiment and calculated) in the CCCBDB for CH (Methylidyne)

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   555  
Energy 298.15K   310  
Atomization Enthalpy 298.15K x292x
Atomization Enthalpy 0K x298x
Entropy (298.15K) entropy x253x
Entropy at any temperature   253  
Integrated Heat Capacity integrated heat capacity x253x
Heat Capacity (Cp) Heat capacity x253x
Nuclear Repulsion Energy   508  
HOMO-LUMO Energies HOMO energies   500  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x461  
Internal Coordinates bond lengths bond angles x461x
Products of moments of inertia moments of inertia x473x
Rotational Constants rotational constants x486x
Point Group  487 
Vibrations Vibrational Frequencies vibrations x484x
Vibrational Intensities  442 
Zero-point energies  484 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 234  
Electrostatics Atom charges   315  
Dipole dipole  296 
Quadrupole quadrupole  294 
Polarizability polarizability  281 
Other results Spin   394  
Number of basis functions   33  
Diagnostics   6  
Conformations   1