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

All data (experiment and calculated) in the CCCBDB for CH3N5 (5-Aminotetrazole)

Other names
1H-Tetrazol-5-amine; 1H-Tetrazole, 5-amino-; 5-Amino-1,2,3,4-tetrazole; 5-Amino-1H-tetrazole; 5-Aminotetrazole; Aminotetrazole;
INChI
InChI=1/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   191  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  162 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  181 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  155 
Quadrupole quadrupole  151 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1