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

All data (experiment and calculated) in the CCCBDB for C4H7NO (Ethoxyacetonitrile)

Other names

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      
Energy 0K   299  
Energy 298.15K   9  
Atomization Enthalpy 298.15K x0x
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   300  
HOMO-LUMO Energies HOMO energies   299  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  297  
Internal Coordinates bond lengths bond angles  297 
Products of moments of inertia moments of inertia  287 
Rotational Constants rotational constants  294 
Point Group  301 
Vibrations Vibrational Frequencies vibrations  293 
Vibrational Intensities  279 
Zero-point energies  293 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   6  
Dipole dipole  255 
Quadrupole quadrupole  229 
Polarizability polarizability  200 
Other results Spin   0  
Number of basis functions   33  
Diagnostics   3  
Conformations   1