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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   247  
Energy 298.15K   218  
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   225  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians  201  
Internal Coordinates bond lengths bond angles  201 
Products of moments of inertia moments of inertia x213x
Rotational Constants rotational constants x220x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  217 
Zero-point energies x218x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  159 
Polarizability polarizability  170 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   2 x