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 CH2CCHCH3 (1,2-Butadiene)

Other names
1,2-Butadiene; Allene, methyl-; Methylallene; buta-1,2-diene;

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   281  
Energy 298.15K   216  
Atomization Enthalpy 298.15K x209x
Atomization Enthalpy 0K x208x
Entropy (298.15K) entropy x164x
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity x164x
Heat Capacity (Cp) Heat capacity x164x
Nuclear Repulsion Energy   231  
HOMO-LUMO Energies HOMO energies   230  
Barriers to Internal Rotation internal rotation  375 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x224x
Rotational Constants rotational constants x227x
Point Group  230 
Vibrations Vibrational Frequencies vibrations x5280x
Vibrational Intensities  235 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   176  
Dipole dipole x199x
Quadrupole quadrupole  181 
Polarizability polarizability  161 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36