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

All data (experiment and calculated) in the CCCBDB for CH5N3 (Guanidine)

Other names
Aminoformamidine; Aminomethanamidine; Carbamamidine; Carbamidine; Guanidin; Imidourea; Iminourea;
INChI
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)

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   295  
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   294  
HOMO-LUMO Energies HOMO energies   285  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  285  
Internal Coordinates bond lengths bond angles  285 
Products of moments of inertia moments of inertia  262 
Rotational Constants rotational constants  268 
Point Group  295 
Vibrations Vibrational Frequencies vibrations  267 
Vibrational Intensities  267 
Zero-point energies  267 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   178  
Dipole dipole  245 
Quadrupole quadrupole  214 
Polarizability polarizability  171 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1