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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   176  
Energy 298.15K   167  
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   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  166 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  164 
Zero-point energies  165 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  144 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1