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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H9N (Butanenitrile, 2-methyl-)

Other names
2-Methylbutanenitrile; 2-Methylbutyronitrile; 2-Cyanobutane; Butanenitrile, 2-methyl-; Butyronitrile, 2-methyl-;

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 x    
Energy 0K   197  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K x156x
Entropy (298.15K) entropy  148 
Entropy at any temperature   148  
Integrated Heat Capacity integrated heat capacity  148 
Heat Capacity (Cp) Heat capacity x148x
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles  164 
Products of moments of inertia moments of inertia  181 
Rotational Constants rotational constants  185 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  7098 
Vibrational Intensities  190 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  163 
Quadrupole quadrupole  158 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36