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 CH2CHCH2CH3 (1-Butene)

Other names
α-Butene; α-Butylene; 1-Butene; 1-Butylene; 1-C4H8; But-1-ene; Butene-1; Ethylethylene; butene; alpha-Butene; alpha-Butylene;

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   235  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   230  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  250 
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x218x
Rotational Constants rotational constants x225x
Point Group  232 
Vibrations Vibrational Frequencies vibrations x7020x
Vibrational Intensities  241 
Zero-point energies x234x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x151x
Quadrupole quadrupole  147 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36