National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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   598  
Energy 298.15K   20  
Atomization Enthalpy 298.15K  16 
Atomization Enthalpy 0K  374 
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   594  
HOMO-LUMO Energies HOMO energies   574  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x595  
Internal Coordinates bond lengths bond angles x595x
Products of moments of inertia moments of inertia x342x
Rotational Constants rotational constants x356x
Point Group  597 
Vibrations Vibrational Frequencies vibrations x597x
Vibrational Intensities  540 
Zero-point energies x592x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 248  
Electrostatics Atom charges   332  
Dipole dipole  371 
Quadrupole quadrupole  350 
Polarizability polarizability  335 
Other results Spin   347  
Number of basis functions   17  
Conformations   1  
2015 06 10 17:36