return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3CHNH (ethanimine)

Other names
Acetaldimine; ethanimine;
INChI
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   549  
Energy 298.15K   21  
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   545  
HOMO-LUMO Energies HOMO energies   511  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  544  
Internal Coordinates bond lengths bond angles  544 
Products of moments of inertia moments of inertia  527 
Rotational Constants rotational constants  543 
Point Group  546 
Vibrations Vibrational Frequencies vibrations  542 
Vibrational Intensities  504 
Zero-point energies  542 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   338  
Dipole dipole x405x
Quadrupole quadrupole  364 
Polarizability polarizability  339 
Other results Spin   0  
Number of basis functions   59  
Diagnostics   0  
Conformations   2 x