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

All data (experiment and calculated) in the CCCBDB for C2H4N4 (1H-Tetrazole, 5-methyl-)

Other names
1H-Tetrazole, 5-methyl-; 5-Methyltetrazole; 5-methyl-1H-tetrazole;
INChI
InChI=1/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,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   196  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity  157 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles  158 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  180 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1