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

All data (experiment and calculated) in the CCCBDB for CH3NC (methyl isocyanide)

Other names
Methane, isocyano-; isocyanomethane; Methyl isonitrile;

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      
Energy 0K   265  
Energy 298.15K   238  
Atomization Enthalpy 298.15K x216x
Atomization Enthalpy 0K  216 
Entropy (298.15K) entropy  198 
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity  198 
Heat Capacity (Cp) Heat capacity  198 
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  221  
Internal Coordinates bond lengths bond angles x221x
Products of moments of inertia moments of inertia  230 
Rotational Constants rotational constants  237 
Point Group  238 
Vibrations Vibrational Frequencies vibrations x233x
Vibrational Intensities  227 
Zero-point energies x233x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole x144x
Quadrupole quadrupole x142x
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1