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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   213  
Energy 298.15K   188  
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   198  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  190 
Vibrations Vibrational Frequencies vibrations x190x
Vibrational Intensities  189 
Zero-point energies x190x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1