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

All data (experiment and calculated) in the CCCBDB for CH2N4 (1H-Tetrazole)

Other names
1H-Tetrazole; 2H-Tetrazole; Tetraazacyclopentadiene; Tetrazole;
INChI
InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)

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 x    
Energy 0K   196  
Energy 298.15K   187  
Atomization Enthalpy 298.15K x182x
Atomization Enthalpy 0K x187x
Entropy (298.15K) entropy x173x
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity x173x
Heat Capacity (Cp) Heat capacity  173 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  150  
Internal Coordinates bond lengths bond angles  150 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  173 
Vibrations Vibrational Frequencies vibrations x174x
Vibrational Intensities  173 
Zero-point energies x174x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  147 
Quadrupole quadrupole  143 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1