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

All data (experiment and calculated) in the CCCBDB for C2H2N4 (sym-tetrazine)

Other names
1,2,4,5-Tetrazine; s-Tetrazine;
INChI
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   211  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  208  
Internal Coordinates bond lengths bond angles  208 
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  208 
Point Group  209 
Vibrations Vibrational Frequencies vibrations x217x
Vibrational Intensities  217 
Zero-point energies x217x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   134  
Dipole dipole  133 
Quadrupole quadrupole  131 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1