return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H5N (Aziridine)

Other names
1H-Azirine, dihydro-; Aethylenimin; Aminoethylene; Azacyclopropane; Aziran; Azirane; Aziridin; Aziridine; Dihydro-1H-azirine; Dihydroazirene; Dimethyleneimine; Dimethylenimine; EI; ENT-50324; Ethirydine; Ethyleenimine; Ethylene imine, inhibited; Ethyleneimine; Ethylenimine; Ethylimine; Etilenimina; Rcra waste number P054; TL 337; UN 1185;

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   274  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x239x
Atomization Enthalpy 0K x239x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity  208 
Nuclear Repulsion Energy   234  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x208x
Rotational Constants rotational constants x213x
Point Group  213 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  205 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole  169 
Quadrupole quadrupole x163x
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1