return to home page

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

All data (experiment and calculated) in the CCCBDB for CH6N3+ (guanidinium)


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   595  
Energy 298.15K   8  
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   593  
HOMO-LUMO Energies HOMO energies   591  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  591  
Internal Coordinates bond lengths bond angles  591 
Products of moments of inertia moments of inertia  566 
Rotational Constants rotational constants  578 
Point Group  595 
Vibrations Vibrational Frequencies vibrations  576 
Vibrational Intensities  547 
Zero-point energies  576 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   369  
Dipole dipole  505 
Quadrupole quadrupole  443 
Polarizability polarizability  377 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   2 x