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 C3H4O (Methylketene)


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   109  
Energy 298.15K   62  
Atomization Enthalpy 298.15K x59x
Atomization Enthalpy 0K x59x
Entropy (298.15K) entropy x35x
Entropy at any temperature   35  
Integrated Heat Capacity integrated heat capacity x35x
Heat Capacity (Cp) Heat capacity x35x
Nuclear Repulsion Energy   81  
HOMO-LUMO Energies HOMO energies   83  
Barriers to Internal Rotation internal rotation x325x
Geometries Cartesians  81  
Internal Coordinates bond lengths bond angles x81x
Products of moments of inertia moments of inertia x81x
Rotational Constants rotational constants x83x
Point Group  84 
Vibrations Vibrational Frequencies vibrations  1458 
Vibrational Intensities  88 
Zero-point energies  81 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   66  
Dipole dipole x75x
Quadrupole quadrupole  71 
Polarizability polarizability  70 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36