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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   218  
Energy 298.15K   9  
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   213  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  213  
Internal Coordinates bond lengths bond angles  213 
Products of moments of inertia moments of inertia  207 
Rotational Constants rotational constants  213 
Point Group  214 
Vibrations Vibrational Frequencies vibrations  212 
Vibrational Intensities  202 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   130  
Dipole dipole x133x
Quadrupole quadrupole  131 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1