National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

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   234  
Energy 298.15K   185  
Atomization Enthalpy 298.15K x173x
Atomization Enthalpy 0K  172 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation x300x
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x207x
Point Group  214 
Vibrations Vibrational Frequencies vibrations x4944x
Vibrational Intensities  213 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x159x
Quadrupole quadrupole  152 
Polarizability polarizability  163 
Other results Spin   0  
Number of basis functions   5  
Conformations   2 x
2015 06 10 17:36