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

All data (experiment and calculated) in the CCCBDB for NCl+ (nitrogen monochloride cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   279  
Energy 298.15K   11  
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   274  
HOMO-LUMO Energies HOMO energies   273  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  274  
Internal Coordinates bond lengths bond angles  274 
Products of moments of inertia moments of inertia  265 
Rotational Constants rotational constants  273 
Point Group  275 
Vibrations Vibrational Frequencies vibrations  272 
Vibrational Intensities  238 
Zero-point energies  272 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  158 
Quadrupole quadrupole  156 
Polarizability polarizability  144 
Other results Spin   272  
Number of basis functions   6  
Diagnostics   1  
Conformations   1