return to home page

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

All data (experiment and calculated) in the CCCBDB for N2H2 (trans-diazine)

Other names
(E)-Diazene; E-diazine; t-diazine; diazine; diazene;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   319  
Energy 298.15K   289  
Atomization Enthalpy 298.15K x253x
Atomization Enthalpy 0K x253x
Entropy (298.15K) entropy x246x
Entropy at any temperature   246  
Integrated Heat Capacity integrated heat capacity x246x
Heat Capacity (Cp) Heat capacity x246x
Nuclear Repulsion Energy   289  
HOMO-LUMO Energies HOMO energies   285  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x276  
Internal Coordinates bond lengths bond angles x276x
Products of moments of inertia moments of inertia x283x
Rotational Constants rotational constants x289x
Point Group  290 
Vibrations Vibrational Frequencies vibrations x286x
Vibrational Intensities  244 
Zero-point energies x286x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x154x
Quadrupole quadrupole  139 
Polarizability polarizability  154 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1