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

All data (experiment and calculated) in the CCCBDB for PO (Phosphorus monoxide)

Other names
Phosphorus oxide;
INChI
InChI=1/OP/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   589  
Energy 298.15K   256  
Atomization Enthalpy 298.15K x243x
Atomization Enthalpy 0K x254x
Entropy (298.15K) entropy x242x
Entropy at any temperature   242  
Integrated Heat Capacity integrated heat capacity x242x
Heat Capacity (Cp) Heat capacity x242x
Nuclear Repulsion Energy   562  
HOMO-LUMO Energies HOMO energies   518  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x525  
Internal Coordinates bond lengths bond angles x525x
Products of moments of inertia moments of inertia x529x
Rotational Constants rotational constants x537x
Point Group  547 
Vibrations Vibrational Frequencies vibrations x529x
Vibrational Intensities  473 
Zero-point energies x529x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   356  
Dipole dipole x404x
Quadrupole quadrupole  378 
Polarizability polarizability  311 
Other results Spin   532  
Number of basis functions   35  
Diagnostics   6  
Conformations   1