return to home page

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

All data (experiment and calculated) in the CCCBDB for CH2NN (diazirine)

Other names
3H-Diazirine;
INChI
InChI=1S/CH2N2/c1-2-3-1/h1H2

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   205  
Energy 298.15K   8  
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   200  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles  200 
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  200 
Point Group  201 
Vibrations Vibrational Frequencies vibrations  200 
Vibrational Intensities  190 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   125  
Dipole dipole  125 
Quadrupole quadrupole  125 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1