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 C5H8 (1,2-Butadiene, 3-methyl-)

Other names
1,1-Dimethylallene; 1,1-Dimethylallylene; 1,2-Butadiene, 3-methyl-; 2-Methyl-2,3-butadiene; 3,3-Dimethylallene; 3-Methyl-1,2-butadiene; 3-methylbuta-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   213  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K x164x
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity x157x
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles x178x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x200x
Point Group  199 
Vibrations Vibrational Frequencies vibrations x6600x
Vibrational Intensities  212 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole x174x
Quadrupole quadrupole  169 
Polarizability polarizability  150 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36