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

All data (experiment and calculated) in the CCCBDB for CH3OCH2CN (Methoxyacetonitrile)

Other names
Acetonitrile, methoxy-; Methoxyacetonitrile; NCCH2OCH3; 2-methoxyacetonitrile;
INChI
InChI=1/C3H5NO/c1-5-3-2-4/h3H2,1H3

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   227  
Energy 298.15K   217  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K  206 
Entropy (298.15K) entropy  198 
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity  198 
Heat Capacity (Cp) Heat capacity  198 
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x200x
Point Group  207 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  199 
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x151x
Quadrupole quadrupole  147 
Polarizability polarizability  159 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1