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

All data (experiment and calculated) in the CCCBDB for PPO (PPO)

INChI
InChI=1S/OP2/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   325  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   326  
HOMO-LUMO Energies HOMO energies   326  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  326  
Internal Coordinates bond lengths bond angles  326 
Products of moments of inertia moments of inertia  319 
Rotational Constants rotational constants  326 
Point Group  327 
Vibrations Vibrational Frequencies vibrations  325 
Vibrational Intensities  292 
Zero-point energies  325 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   197  
Dipole dipole  261 
Quadrupole quadrupole  230 
Polarizability polarizability  198 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1