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

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

Other names
1-Methyl-1H-tetrazole; 1-Methyltetrazole; 1H-Tetrazole, 1-methyl-; N-Methyltetrazole;
INChI
InChI=1/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3

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   224  
Energy 298.15K   193  
Atomization Enthalpy 298.15K x184x
Atomization Enthalpy 0K  191 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity  177 
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  152 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  202 
Point Group  210 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  196 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   200  
Dipole dipole  199 
Quadrupole quadrupole  193 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1