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 ONNO (NO dimer)


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   141  
Energy 298.15K   84  
Atomization Enthalpy 298.15K  75 
Atomization Enthalpy 0K  73 
Entropy (298.15K) entropy  72 
Entropy at any temperature   72  
Integrated Heat Capacity integrated heat capacity  72 
Heat Capacity (Cp) Heat capacity  72 
Nuclear Repulsion Energy   137  
HOMO-LUMO Energies HOMO energies   112  
Barriers to Internal Rotation internal rotation  100 
Geometries Cartesians x129  
Internal Coordinates bond lengths bond angles x129x
Products of moments of inertia moments of inertia x132x
Rotational Constants rotational constants x136x
Point Group  141 
Vibrations Vibrational Frequencies vibrations  804 
Vibrational Intensities  125 
Zero-point energies  134 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   91  
Dipole dipole  97 
Quadrupole quadrupole  94 
Polarizability polarizability  93 
Other results Spin   0  
Number of basis functions   7  
Conformations   3 x
2015 06 10 17:36