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 NCO (isocyanato radical)


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   255  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  180 
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   250  
HOMO-LUMO Energies HOMO energies   248  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  248  
Internal Coordinates bond lengths bond angles  248 
Products of moments of inertia moments of inertia x238x
Rotational Constants rotational constants x246x
Point Group  252 
Vibrations Vibrational Frequencies vibrations x1040x
Vibrational Intensities  248 
Zero-point energies x260x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   141  
Dipole dipole x162x
Quadrupole quadrupole  158 
Polarizability polarizability  142 
Other results Spin   242  
Number of basis functions   8  
Conformations   1  
2015 06 10 17:36