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

All data (experiment and calculated) in the CCCBDB for CH3CN (Acetonitrile)

Other names
Acetonitril; Acetonitrile; Cyanomethane; Cyanure de methyl; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Methyl cyanide; Methylkyanid; NA 1648; NCI-C60822; Rcra waste number U003; USAF ek-488; UN 1648;
INChI
InChI=1/C2H3N/c1-2-3/h1H3

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 x    
Energy 0K   277  
Energy 298.15K   248  
Atomization Enthalpy 298.15K x241x
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   227  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x190  
Internal Coordinates bond lengths bond angles x190x
Products of moments of inertia moments of inertia x207x
Rotational Constants rotational constants x212x
Point Group  213 
Vibrations Vibrational Frequencies vibrations x211x
Vibrational Intensities  205 
Zero-point energies x211x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole x170x
Quadrupole quadrupole x163x
Polarizability polarizability  147 
Other results Spin   9  
Number of basis functions   59  
Diagnostics   5  
Conformations   1