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

All data (experiment and calculated) in the CCCBDB for PO2 (Phosphorus dioxide)

INChI
InChI=1/O2P/c1-3-2

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   304  
Energy 298.15K   269  
Atomization Enthalpy 298.15K x252x
Atomization Enthalpy 0K x260x
Entropy (298.15K) entropy x250x
Entropy at any temperature   250  
Integrated Heat Capacity integrated heat capacity x250x
Heat Capacity (Cp) Heat capacity x250x
Nuclear Repulsion Energy   235  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x227  
Internal Coordinates bond lengths bond angles x227x
Products of moments of inertia moments of inertia x231x
Rotational Constants rotational constants x236x
Point Group  236 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  226 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole  164 
Quadrupole quadrupole  159 
Polarizability polarizability  98 
Other results Spin   220  
Number of basis functions   7  
Diagnostics   5  
Conformations   1