return to home page

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

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

INChI
InChI=1S/HOP/c1-2/h2H/q+1

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   232  
Energy 298.15K   4  
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   233  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  232 
Products of moments of inertia moments of inertia  229 
Rotational Constants rotational constants  233 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  233 
Vibrational Intensities  215 
Zero-point energies  233 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   147  
Dipole dipole  152 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   219  
Number of basis functions   33  
Diagnostics   0  
Conformations   1