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

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


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   585  
Energy 298.15K   21  
Atomization Enthalpy 298.15K  16 
Atomization Enthalpy 0K  384 
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   581  
HOMO-LUMO Energies HOMO energies   559  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x580  
Internal Coordinates bond lengths bond angles x580x
Products of moments of inertia moments of inertia x325x
Rotational Constants rotational constants x339x
Point Group  582 
Vibrations Vibrational Frequencies vibrations x577x
Vibrational Intensities  513 
Zero-point energies x577x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 240  
Electrostatics Atom charges   335  
Dipole dipole  349 
Quadrupole quadrupole  330 
Polarizability polarizability  318 
Other results Spin   339  
Number of basis functions   6  
Diagnostics   1  
Conformations   1