return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3NNCH3 (DimethylDiazineZ)

Other names
1,2-Dimethyldiazene; Azomethane;
INChI
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3-

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   351  
Energy 298.15K   10  
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   352  
HOMO-LUMO Energies HOMO energies   317  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  350  
Internal Coordinates bond lengths bond angles  350 
Products of moments of inertia moments of inertia  342 
Rotational Constants rotational constants  350 
Point Group  354 
Vibrations Vibrational Frequencies vibrations  300 
Vibrational Intensities  274 
Zero-point energies  300 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   220  
Dipole dipole  273 
Quadrupole quadrupole  245 
Polarizability polarizability  220 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1