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

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


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   268  
Energy 298.15K   232  
Atomization Enthalpy 298.15K x227x
Atomization Enthalpy 0K x233x
Entropy (298.15K) entropy x216x
Entropy at any temperature   216  
Integrated Heat Capacity integrated heat capacity x216x
Heat Capacity (Cp) Heat capacity x216x
Nuclear Repulsion Energy   230  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x204  
Internal Coordinates bond lengths bond angles x204x
Products of moments of inertia moments of inertia x208x
Rotational Constants rotational constants x213x
Point Group  214 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  201 
Zero-point energies x210x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole  161 
Quadrupole quadrupole  153 
Polarizability polarizability  147 
Other results Spin   10  
Number of basis functions   7  
Diagnostics   6  
Conformations   1