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

All data (experiment and calculated) in the CCCBDB for H2O3 (Hydrogen trioxide)

Other names

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   337  
Energy 298.15K   6  
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   335  
HOMO-LUMO Energies HOMO energies   335  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x335  
Internal Coordinates bond lengths bond angles x335x
Products of moments of inertia moments of inertia x326x
Rotational Constants rotational constants x333x
Point Group  336 
Vibrations Vibrational Frequencies vibrations x44x
Vibrational Intensities  38 
Zero-point energies x44x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   199  
Dipole dipole  265 
Quadrupole quadrupole  234 
Polarizability polarizability  199 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1