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

All data (experiment and calculated) in the CCCBDB for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

Other names
α-Methylpropanenitrile; 1-Cyano-1-methylethane; 2-Cyanopropane; 2-Methylpropanenitrile; 2-Methylpropionitrile; Dimethylacetonitrile; Isobutyronitrile; iso-C3H7CN; Isopropyl cyanide; Isopropylkyanid; Isopropylnitrile; Propanenitrile, 2-methyl-; UN 2284; alpha-Methylpropanenitrile;
INChI
InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H3

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   191  
Energy 298.15K   178  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K x179x
Entropy (298.15K) entropy x167x
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity x166x
Heat Capacity (Cp) Heat capacity x166x
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles x152x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1