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 C5H8O (Methyl cyclopropyl ketone)

Other names
1-Cyclopropylethanone; Acetylcyclopropane; Cyclopropyl methyl ketone; Cyclopropylethanone; Ethanone, 1-cyclopropyl-; Ketone, cyclopropyl methyl; Methyl cyclopropyl ketone;

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   369  
Energy 298.15K   7  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   366  
HOMO-LUMO Energies HOMO energies   335  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  362  
Internal Coordinates bond lengths bond angles x362x
Products of moments of inertia moments of inertia  354 
Rotational Constants rotational constants  362 
Point Group  368 
Vibrations Vibrational Frequencies vibrations x12672x
Vibrational Intensities  332 
Zero-point energies x352x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   223  
Dipole dipole x293x
Quadrupole quadrupole  256 
Polarizability polarizability  257 
Other results Spin   0  
Number of basis functions   28  
Conformations   1  
2015 06 10 17:36