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

All data (experiment and calculated) in the CCCBDB for C4H4N2 (1,3-Diazine)

Other names
1,3-Diazabenzene; 1,3-Diazine; m-Diazine; Metadiazine; Miazine; Pyrimidine;
INChI
InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H

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   205  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  172 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x188x
Point Group  188 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities  184 
Zero-point energies x185x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  102 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1