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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   209  
Energy 298.15K   192  
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   198  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  138  
Internal Coordinates bond lengths bond angles  138 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  195 
Vibrations Vibrational Frequencies vibrations  187 
Vibrational Intensities  185 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   192  
Dipole dipole  190 
Quadrupole quadrupole  186 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   3  
Conformations   1