return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for BO (boron monoxide)

1907021335
Other names
Boron monoxide; Boron oxide;
INChI
InChI=1S/BO/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   820  
Energy 298.15K   730  
Atomization Enthalpy 298.15K x46x
Atomization Enthalpy 0K x50x
Entropy (298.15K) entropy x17x
Entropy at any temperature   17  
Integrated Heat Capacity integrated heat capacity x17x
Heat Capacity (Cp) Heat capacity x17x
Nuclear Repulsion Energy   785  
HOMO-LUMO Energies HOMO energies   638  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x743  
Internal Coordinates bond lengths bond angles x743x
Products of moments of inertia moments of inertia x747x
Rotational Constants rotational constants x757x
Point Group  784 
Vibrations Vibrational Frequencies vibrations fun. har.757x
Vibrational Intensities  831 
Zero-point energies x757x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   438  
Dipole dipole  533 
Quadrupole quadrupole  440 
Polarizability polarizability  464 
Other results Spin   785  
Number of basis functions   55  
Conformations   1