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

All data (experiment and calculated) in the CCCBDB for NH2CONH2+ (Urea cation)


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   22  
Energy 298.15K   3  
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   22  
HOMO-LUMO Energies HOMO energies   21  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  21  
Internal Coordinates bond lengths bond angles  20 
Products of moments of inertia moments of inertia  19 
Rotational Constants rotational constants  22 
Point Group  23 
Vibrations Vibrational Frequencies vibrations  22 
Vibrational Intensities  22 
Zero-point energies  22 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   4  
Dipole dipole  14 
Quadrupole quadrupole  12 
Polarizability polarizability  16 
Other results Spin   15  
Number of basis functions   52  
Diagnostics   0  
Conformations   1