return to home page

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

All data (experiment and calculated) in the CCCBDB for BO2 (Boron dioxide)

Other names
Boron oxide;
INChI
InChI=1/BO2/c2-1-3

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   267  
Energy 298.15K   241  
Atomization Enthalpy 298.15K x238x
Atomization Enthalpy 0K x242x
Entropy (298.15K) entropy x198x
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity x198x
Heat Capacity (Cp) Heat capacity x198x
Nuclear Repulsion Energy   223  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x205x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  198 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   207  
Dipole dipole x165x
Quadrupole quadrupole  162 
Polarizability polarizability  165 
Other results Spin   224  
Number of basis functions   5  
Diagnostics   4  
Conformations   1