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

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

INChI
InChI=1S/ClN/c1-2

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   571  
Energy 298.15K   19  
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   567  
HOMO-LUMO Energies HOMO energies   544  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x566  
Internal Coordinates bond lengths bond angles x566x
Products of moments of inertia moments of inertia x315x
Rotational Constants rotational constants x327x
Point Group  568 
Vibrations Vibrational Frequencies vibrations x565x
Vibrational Intensities  501 
Zero-point energies x565x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 231  
Electrostatics Atom charges   329  
Dipole dipole  345 
Quadrupole quadrupole  330 
Polarizability polarizability  312 
Other results Spin   334  
Number of basis functions   34  
Diagnostics   1  
Conformations   1